REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1n4r_1_I DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 55 F HA 0.000 nan 4.527 nan 0.000 0.279 55 F C 0.000 175.811 175.800 0.019 0.000 0.967 55 F CA 0.000 58.008 58.000 0.013 0.000 1.383 55 F CB 0.000 39.009 39.000 0.015 0.000 1.145 56 L N 2.269 123.644 121.223 0.253 0.000 2.363 56 L HA 0.420 4.760 4.340 0.000 0.000 0.286 56 L C 0.520 177.506 176.870 0.194 0.000 1.106 56 L CA 0.119 55.047 54.840 0.147 0.000 0.859 56 L CB -0.083 42.008 42.059 0.052 0.000 1.223 56 L HN 0.328 nan 8.230 nan 0.000 0.446 57 S N 3.545 119.330 115.700 0.141 0.000 2.558 57 S HA 0.014 4.484 4.470 0.000 0.000 0.287 57 S C 1.455 176.081 174.600 0.044 0.000 1.321 57 S CA -0.164 58.086 58.200 0.083 0.000 1.048 57 S CB 0.384 63.611 63.200 0.046 0.000 0.844 57 S HN 0.716 nan 8.310 nan 0.000 0.512 58 L N 2.298 123.439 121.223 -0.138 0.000 2.376 58 L HA -0.017 4.323 4.340 0.000 0.000 0.219 58 L C 1.363 177.979 176.870 -0.424 0.000 1.133 58 L CA 1.281 55.812 54.840 -0.516 0.000 0.816 58 L CB -0.297 41.524 42.059 -0.396 0.000 0.933 58 L HN 0.813 nan 8.230 nan 0.000 0.449 59 D N -3.155 117.144 120.400 -0.169 0.000 2.431 59 D HA -0.000 4.640 4.640 0.000 0.000 0.213 59 D C 0.849 177.136 176.300 -0.021 0.000 1.130 59 D CA -0.174 53.769 54.000 -0.094 0.000 0.834 59 D CB 0.124 40.889 40.800 -0.057 0.000 0.985 59 D HN -0.090 nan 8.370 nan 0.000 0.504 60 S N 1.313 117.026 115.700 0.021 0.000 2.568 60 S HA 0.110 4.580 4.470 0.000 0.000 0.282 60 S C -0.980 173.663 174.600 0.072 0.000 1.338 60 S CA -0.948 57.287 58.200 0.058 0.000 1.045 60 S CB 0.905 64.159 63.200 0.089 0.000 0.873 60 S HN 0.039 nan 8.310 nan 0.000 0.516 61 P HA -0.040 nan 4.420 nan 0.000 0.221 61 P C 0.793 178.122 177.300 0.048 0.000 1.150 61 P CA 1.149 64.273 63.100 0.041 0.000 0.800 61 P CB -0.403 31.311 31.700 0.023 0.000 0.787 62 T N -4.927 109.653 114.554 0.044 0.000 3.244 62 T HA 0.102 4.452 4.350 0.000 0.000 0.254 62 T C 0.310 175.020 174.700 0.017 0.000 1.024 62 T CA -0.791 61.319 62.100 0.016 0.000 0.920 62 T CB -1.311 67.548 68.868 -0.014 0.000 1.042 62 T HN -0.019 nan 8.240 nan 0.000 0.572 63 Y N 1.795 122.067 120.300 -0.045 0.000 2.480 63 Y HA 0.426 4.976 4.550 0.000 0.000 0.338 63 Y C -0.584 175.271 175.900 -0.076 0.000 1.220 63 Y CA -0.297 57.765 58.100 -0.063 0.000 1.430 63 Y CB 0.593 39.025 38.460 -0.047 0.000 1.311 63 Y HN 0.073 nan 8.280 nan 0.000 0.575 64 V N 7.385 126.719 119.914 -0.968 0.000 2.577 64 V HA 0.230 4.350 4.120 0.000 0.000 0.303 64 V C -0.278 175.276 176.094 -0.900 0.000 1.042 64 V CA -1.297 60.604 62.300 -0.665 0.000 0.872 64 V CB 1.543 33.113 31.823 -0.422 0.000 0.998 64 V HN 0.732 nan 8.190 nan 0.000 0.423 65 L N 3.189 124.159 121.223 -0.422 0.000 2.516 65 L HA 0.038 4.378 4.340 0.000 0.000 0.288 65 L C 1.187 177.834 176.870 -0.372 0.000 1.246 65 L CA 0.402 55.106 54.840 -0.226 0.000 0.844 65 L CB 0.100 42.149 42.059 -0.018 0.000 1.106 65 L HN 0.694 nan 8.230 nan 0.000 0.509 66 Y N 0.899 120.938 120.300 -0.435 0.000 2.293 66 Y HA -0.207 4.343 4.550 0.000 0.000 0.291 66 Y C 2.527 178.049 175.900 -0.630 0.000 1.137 66 Y CA 1.439 59.085 58.100 -0.756 0.000 1.202 66 Y CB -0.230 37.422 38.460 -1.347 0.000 0.990 66 Y HN 0.566 nan 8.280 nan 0.000 0.537 67 R N 0.396 120.783 120.500 -0.188 0.000 2.152 67 R HA -0.136 4.204 4.340 0.000 0.000 0.232 67 R C 0.321 176.636 176.300 0.026 0.000 1.117 67 R CA 2.052 58.190 56.100 0.063 0.000 0.981 67 R CB -0.224 30.180 30.300 0.174 0.000 0.870 67 R HN 0.135 nan 8.270 nan 0.000 0.451 68 D N 0.376 120.742 120.400 -0.057 0.000 2.388 68 D HA 0.098 4.738 4.640 0.000 0.000 0.221 68 D C -0.358 175.895 176.300 -0.078 0.000 1.133 68 D CA 0.087 54.056 54.000 -0.051 0.000 0.831 68 D CB 0.336 41.097 40.800 -0.065 0.000 0.962 68 D HN 0.220 nan 8.370 nan 0.000 0.502 69 R N 0.402 120.854 120.500 -0.080 0.000 2.294 69 R HA 0.522 4.862 4.340 0.000 0.000 0.319 69 R C 1.030 177.358 176.300 0.048 0.000 0.984 69 R CA -0.351 55.722 56.100 -0.045 0.000 0.861 69 R CB 1.680 31.951 30.300 -0.048 0.000 1.104 69 R HN -0.116 nan 8.270 nan 0.000 0.451 70 A N 3.543 126.367 122.820 0.006 0.000 1.892 70 A HA -0.244 4.076 4.320 0.000 0.000 0.218 70 A C 1.488 179.073 177.584 0.002 0.000 1.188 70 A CA 1.648 53.689 52.037 0.006 0.000 0.631 70 A CB -0.251 18.736 19.000 -0.022 0.000 0.822 70 A HN 0.809 nan 8.150 nan 0.000 0.447 71 E N -1.507 118.671 120.200 -0.037 0.000 2.331 71 E HA -0.196 4.154 4.350 0.000 0.000 0.199 71 E C 0.824 177.245 176.600 -0.297 0.000 1.008 71 E CA 1.115 57.408 56.400 -0.178 0.000 0.843 71 E CB -0.341 29.204 29.700 -0.259 0.000 0.761 71 E HN 0.905 nan 8.360 nan 0.000 0.507 72 W N -0.294 121.009 121.300 0.005 0.000 2.991 72 W HA 0.544 5.204 4.660 0.000 0.000 0.391 72 W C 1.684 178.275 176.519 0.121 0.000 1.054 72 W CA -0.093 57.295 57.345 0.073 0.000 1.856 72 W CB 0.206 29.672 29.460 0.010 0.000 1.132 72 W HN 0.071 nan 8.180 nan 0.000 0.601 73 A N 1.067 124.008 122.820 0.202 0.000 1.978 73 A HA -0.249 4.071 4.320 0.000 0.000 0.220 73 A C 1.868 179.540 177.584 0.147 0.000 1.170 73 A CA 2.217 54.350 52.037 0.160 0.000 0.636 73 A CB -0.590 18.459 19.000 0.081 0.000 0.810 73 A HN 0.351 nan 8.150 nan 0.000 0.448 74 D N -0.907 119.560 120.400 0.112 0.000 2.363 74 D HA -0.003 4.637 4.640 0.000 0.000 0.226 74 D C 0.390 176.760 176.300 0.117 0.000 1.020 74 D CA 0.202 54.252 54.000 0.083 0.000 0.892 74 D CB -0.184 40.635 40.800 0.031 0.000 0.900 74 D HN 0.276 nan 8.370 nan 0.000 0.531 75 I N 1.605 122.306 120.570 0.218 0.000 2.359 75 I HA 0.179 4.349 4.170 0.000 0.000 0.294 75 I C -0.077 176.119 176.117 0.131 0.000 0.987 75 I CA -0.659 60.774 61.300 0.221 0.000 1.225 75 I CB 1.558 39.818 38.000 0.435 0.000 1.366 75 I HN -0.190 nan 8.210 nan 0.000 0.466 76 D N 8.442 128.846 120.400 0.007 0.000 2.380 76 D HA 0.234 4.874 4.640 0.000 0.000 0.230 76 D C -2.005 174.157 176.300 -0.229 0.000 1.154 76 D CA -0.945 53.011 54.000 -0.073 0.000 0.859 76 D CB 1.323 42.097 40.800 -0.043 0.000 1.045 76 D HN 0.262 nan 8.370 nan 0.000 0.495 77 P HA -0.038 nan 4.420 nan 0.000 0.265 77 P C -0.368 176.757 177.300 -0.292 0.000 1.187 77 P CA -0.173 62.552 63.100 -0.624 0.000 0.766 77 P CB 1.013 32.286 31.700 -0.713 0.000 0.820 78 V N 5.227 124.994 119.914 -0.245 0.000 2.384 78 V HA 0.337 4.457 4.120 0.000 0.000 0.287 78 V C -1.677 174.363 176.094 -0.091 0.000 1.020 78 V CA -1.852 60.366 62.300 -0.136 0.000 0.850 78 V CB 1.411 33.161 31.823 -0.122 0.000 0.987 78 V HN 0.614 nan 8.190 nan 0.000 0.436 79 P HA 0.279 nan 4.420 nan 0.000 0.280 79 P C -1.214 176.082 177.300 -0.005 0.000 1.272 79 P CA -0.693 62.396 63.100 -0.019 0.000 0.819 79 P CB 1.442 33.136 31.700 -0.009 0.000 1.122 80 Q N 1.467 121.276 119.800 0.014 0.000 2.271 80 Q HA 0.320 4.660 4.340 0.000 0.000 0.258 80 Q C -1.047 174.966 176.000 0.022 0.000 0.936 80 Q CA -0.566 55.249 55.803 0.019 0.000 0.909 80 Q CB 0.493 29.249 28.738 0.029 0.000 1.253 80 Q HN 0.416 nan 8.270 nan 0.000 0.440 81 N N 1.928 120.637 118.700 0.016 0.000 2.410 81 N HA 0.223 4.963 4.740 0.000 0.000 0.287 81 N C -1.276 174.242 175.510 0.014 0.000 1.044 81 N CA -0.675 52.384 53.050 0.015 0.000 0.881 81 N CB 1.531 40.023 38.487 0.008 0.000 1.405 81 N HN 0.402 nan 8.380 nan 0.000 0.490 82 D N 1.513 121.922 120.400 0.014 0.000 2.395 82 D HA 0.212 4.852 4.640 0.000 0.000 0.226 82 D C 0.835 177.139 176.300 0.007 0.000 1.146 82 D CA 0.352 54.358 54.000 0.011 0.000 0.830 82 D CB -0.052 40.754 40.800 0.010 0.000 0.958 82 D HN 0.876 nan 8.370 nan 0.000 0.501 83 G N 2.762 111.566 108.800 0.006 0.000 2.750 83 G HA2 -0.262 3.698 3.960 0.000 0.000 0.228 83 G HA3 -0.262 3.698 3.960 0.000 0.000 0.228 83 G C -1.102 173.800 174.900 0.003 0.000 1.367 83 G CA -0.225 44.877 45.100 0.004 0.000 0.871 83 G HN 0.073 nan 8.290 nan 0.000 0.560 84 P HA 0.014 nan 4.420 nan 0.000 0.214 84 P C 0.789 178.088 177.300 -0.001 0.000 1.163 84 P CA 1.820 64.921 63.100 0.000 0.000 0.889 84 P CB -0.016 31.684 31.700 0.000 0.000 0.790 85 S N 1.715 117.414 115.700 -0.002 0.000 2.622 85 S HA 0.364 4.834 4.470 0.000 0.000 0.283 85 S C -2.272 172.325 174.600 -0.005 0.000 1.197 85 S CA -0.898 57.300 58.200 -0.004 0.000 1.146 85 S CB 1.123 64.320 63.200 -0.004 0.000 1.007 85 S HN 0.197 nan 8.310 nan 0.000 0.478 86 P HA 0.378 nan 4.420 nan 0.000 0.279 86 P C -0.834 176.458 177.300 -0.013 0.000 1.239 86 P CA -0.386 62.709 63.100 -0.008 0.000 0.789 86 P CB 0.936 32.630 31.700 -0.009 0.000 0.933 87 V N 2.825 122.731 119.914 -0.012 0.000 2.667 87 V HA 0.158 4.278 4.120 0.000 0.000 0.308 87 V C 0.843 176.924 176.094 -0.021 0.000 1.048 87 V CA -0.763 61.528 62.300 -0.015 0.000 0.928 87 V CB 1.480 33.298 31.823 -0.009 0.000 1.004 87 V HN 0.603 nan 8.190 nan 0.000 0.444 88 V N 0.889 120.786 119.914 -0.028 0.000 5.482 88 V HA -0.249 3.871 4.120 0.000 0.000 0.262 88 V C 0.171 176.233 176.094 -0.053 0.000 0.664 88 V CA 1.274 63.551 62.300 -0.038 0.000 0.609 88 V CB -2.072 29.734 31.823 -0.028 0.000 0.306 88 V HN 1.124 nan 8.190 nan 0.000 0.731 89 Q N 0.934 120.696 119.800 -0.062 0.000 2.288 89 Q HA 0.648 4.988 4.340 0.000 0.000 0.258 89 Q C -0.047 175.861 176.000 -0.155 0.000 0.957 89 Q CA -0.690 55.063 55.803 -0.083 0.000 0.919 89 Q CB 1.090 29.791 28.738 -0.063 0.000 1.185 89 Q HN 0.843 nan 8.270 nan 0.000 0.408 90 I N 5.403 125.828 120.570 -0.241 0.000 2.353 90 I HA 0.191 4.361 4.170 0.000 0.000 0.293 90 I C -0.013 175.706 176.117 -0.663 0.000 0.992 90 I CA -1.033 59.989 61.300 -0.463 0.000 1.268 90 I CB 0.931 38.566 38.000 -0.608 0.000 1.387 90 I HN 0.587 nan 8.210 nan 0.000 0.478 91 I N 4.537 124.783 120.570 -0.540 0.000 2.395 91 I HA 0.343 4.513 4.170 0.000 0.000 0.289 91 I C -1.031 174.735 176.117 -0.585 0.000 1.023 91 I CA 0.025 61.072 61.300 -0.422 0.000 1.350 91 I CB -0.020 37.849 38.000 -0.217 0.000 1.409 91 I HN 0.272 nan 8.210 nan 0.000 0.507 92 Y N 3.511 123.711 120.300 -0.167 0.000 2.409 92 Y HA 0.575 5.125 4.550 0.000 0.000 0.339 92 Y C 0.939 176.808 175.900 -0.051 0.000 1.033 92 Y CA -0.800 57.174 58.100 -0.210 0.000 1.094 92 Y CB 1.942 40.264 38.460 -0.230 0.000 1.210 92 Y HN 0.827 nan 8.280 nan 0.000 0.456 93 S N 0.325 116.131 115.700 0.177 0.000 2.589 93 S HA 0.019 4.489 4.470 0.000 0.000 0.265 93 S C 1.137 175.859 174.600 0.203 0.000 1.342 93 S CA -0.325 57.972 58.200 0.162 0.000 1.005 93 S CB 1.205 64.502 63.200 0.162 0.000 0.909 93 S HN 0.859 nan 8.310 nan 0.000 0.555 94 E N 1.162 121.452 120.200 0.150 0.000 2.049 94 E HA -0.206 4.144 4.350 0.000 0.000 0.198 94 E C 1.957 178.664 176.600 0.179 0.000 1.007 94 E CA 1.904 58.393 56.400 0.147 0.000 0.809 94 E CB -0.245 29.524 29.700 0.114 0.000 0.749 94 E HN 0.741 nan 8.360 nan 0.000 0.450 95 K N -0.883 119.623 120.400 0.176 0.000 2.032 95 K HA -0.172 4.148 4.320 0.000 0.000 0.209 95 K C 2.137 178.846 176.600 0.182 0.000 1.048 95 K CA 1.546 57.936 56.287 0.173 0.000 0.927 95 K CB -0.387 32.168 32.500 0.093 0.000 0.712 95 K HN 0.185 nan 8.250 nan 0.000 0.441 96 F N 1.294 121.293 119.950 0.081 0.000 2.069 96 F HA -0.252 4.275 4.527 0.000 0.000 0.298 96 F C 2.638 178.471 175.800 0.056 0.000 1.113 96 F CA 1.721 59.767 58.000 0.078 0.000 1.214 96 F CB -0.082 38.992 39.000 0.123 0.000 0.978 96 F HN -0.037 nan 8.300 nan 0.000 0.474 97 R N 0.321 121.051 120.500 0.384 0.000 2.127 97 R HA -0.225 4.115 4.340 0.000 0.000 0.238 97 R C 1.905 178.311 176.300 0.176 0.000 1.134 97 R CA 2.099 58.339 56.100 0.233 0.000 0.975 97 R CB -0.635 29.784 30.300 0.198 0.000 0.865 97 R HN 0.451 nan 8.270 nan 0.000 0.447 98 D N -0.751 119.753 120.400 0.173 0.000 2.084 98 D HA -0.142 4.498 4.640 0.000 0.000 0.194 98 D C 1.799 178.152 176.300 0.088 0.000 0.990 98 D CA 1.618 55.722 54.000 0.173 0.000 0.826 98 D CB 0.106 41.020 40.800 0.189 0.000 0.971 98 D HN 0.080 nan 8.370 nan 0.000 0.453 99 V N -0.185 119.703 119.914 -0.043 0.000 2.287 99 V HA -0.271 3.849 4.120 0.000 0.000 0.248 99 V C 2.009 177.866 176.094 -0.394 0.000 1.053 99 V CA 1.739 63.822 62.300 -0.361 0.000 1.027 99 V CB -0.807 30.757 31.823 -0.432 0.000 0.646 99 V HN 0.346 nan 8.190 nan 0.000 0.447 100 Y N 0.039 120.229 120.300 -0.184 0.000 2.439 100 Y HA -0.117 4.433 4.550 0.000 0.000 0.292 100 Y C 2.394 178.274 175.900 -0.033 0.000 1.130 100 Y CA 1.250 59.288 58.100 -0.102 0.000 1.254 100 Y CB -0.216 38.163 38.460 -0.135 0.000 1.000 100 Y HN 0.306 nan 8.280 nan 0.000 0.554 101 D N -1.317 119.124 120.400 0.069 0.000 2.178 101 D HA -0.171 4.469 4.640 0.000 0.000 0.202 101 D C 1.505 177.693 176.300 -0.187 0.000 0.974 101 D CA 1.365 55.346 54.000 -0.032 0.000 0.841 101 D CB -0.211 40.569 40.800 -0.033 0.000 0.953 101 D HN 0.361 nan 8.370 nan 0.000 0.478 102 Y N -0.702 119.469 120.300 -0.215 0.000 2.420 102 Y HA -0.016 4.534 4.550 0.000 0.000 0.292 102 Y C 1.962 177.690 175.900 -0.288 0.000 1.119 102 Y CA 0.126 58.045 58.100 -0.302 0.000 1.229 102 Y CB -0.283 37.810 38.460 -0.612 0.000 1.026 102 Y HN -0.099 nan 8.280 nan 0.000 0.554 103 F N 1.190 120.952 119.950 -0.312 0.000 2.102 103 F HA -0.197 4.330 4.527 0.000 0.000 0.298 103 F C 2.192 177.850 175.800 -0.237 0.000 1.105 103 F CA 1.571 59.373 58.000 -0.331 0.000 1.239 103 F CB -0.336 38.376 39.000 -0.481 0.000 0.991 103 F HN -0.170 nan 8.300 nan 0.000 0.474 104 R N 0.349 120.719 120.500 -0.216 0.000 2.091 104 R HA -0.171 4.169 4.340 0.000 0.000 0.238 104 R C 2.460 178.573 176.300 -0.312 0.000 1.136 104 R CA 1.340 57.279 56.100 -0.268 0.000 0.959 104 R CB -1.058 29.188 30.300 -0.090 0.000 0.856 104 R HN 0.421 nan 8.270 nan 0.000 0.437 105 A N 0.864 123.534 122.820 -0.251 0.000 1.858 105 A HA -0.130 4.190 4.320 0.000 0.000 0.216 105 A C 2.415 179.892 177.584 -0.178 0.000 1.190 105 A CA 1.615 53.536 52.037 -0.193 0.000 0.617 105 A CB -0.642 18.245 19.000 -0.188 0.000 0.827 105 A HN 0.125 nan 8.150 nan 0.000 0.443 106 V N 0.040 119.838 119.914 -0.194 0.000 2.407 106 V HA -0.235 3.885 4.120 0.000 0.000 0.248 106 V C 2.519 178.374 176.094 -0.398 0.000 1.055 106 V CA 1.728 63.934 62.300 -0.157 0.000 1.049 106 V CB -0.729 31.076 31.823 -0.030 0.000 0.662 106 V HN 0.547 nan 8.190 nan 0.000 0.455 107 L N -0.442 120.330 121.223 -0.752 0.000 1.976 107 L HA -0.259 4.081 4.340 0.000 0.000 0.209 107 L C 2.700 179.325 176.870 -0.408 0.000 1.071 107 L CA 2.148 56.466 54.840 -0.870 0.000 0.746 107 L CB -0.541 40.935 42.059 -0.972 0.000 0.890 107 L HN 0.391 nan 8.230 nan 0.000 0.432 108 Q N -0.043 119.577 119.800 -0.300 0.000 2.268 108 Q HA -0.228 4.112 4.340 0.000 0.000 0.210 108 Q C 1.695 177.634 176.000 -0.102 0.000 0.988 108 Q CA 1.560 57.266 55.803 -0.162 0.000 0.883 108 Q CB 0.146 28.803 28.738 -0.134 0.000 0.911 108 Q HN 0.447 nan 8.270 nan 0.000 0.430 109 R N -0.286 120.154 120.500 -0.101 0.000 2.362 109 R HA 0.045 4.385 4.340 0.000 0.000 0.227 109 R C -0.102 176.201 176.300 0.005 0.000 0.905 109 R CA 0.388 56.467 56.100 -0.035 0.000 1.067 109 R CB 0.359 30.649 30.300 -0.017 0.000 1.078 109 R HN 0.127 nan 8.270 nan 0.000 0.516 110 D N 3.021 123.418 120.400 -0.005 0.000 2.702 110 D HA -0.205 4.435 4.640 0.000 0.000 0.233 110 D C -0.422 175.990 176.300 0.187 0.000 1.164 110 D CA 0.842 54.919 54.000 0.128 0.000 0.638 110 D CB -0.809 40.059 40.800 0.113 0.000 1.041 110 D HN 0.448 nan 8.370 nan 0.000 0.422 111 E N 0.626 120.938 120.200 0.186 0.000 2.159 111 E HA -0.007 4.343 4.350 0.000 0.000 0.272 111 E C 0.170 176.906 176.600 0.228 0.000 1.138 111 E CA -0.378 56.126 56.400 0.172 0.000 0.915 111 E CB 0.393 30.177 29.700 0.140 0.000 1.028 111 E HN 0.051 nan 8.360 nan 0.000 0.423 112 R N 3.283 123.849 120.500 0.109 0.000 4.680 112 R HA 0.103 4.443 4.340 0.000 0.000 0.222 112 R C -0.166 176.143 176.300 0.014 0.000 1.803 112 R CA -0.114 56.000 56.100 0.024 0.000 1.560 112 R CB -0.693 29.593 30.300 -0.023 0.000 1.412 112 R HN 0.429 nan 8.270 nan 0.000 0.815 113 S N -1.353 114.385 115.700 0.062 0.000 2.722 113 S HA 0.329 4.799 4.470 0.000 0.000 0.292 113 S C 0.915 175.556 174.600 0.067 0.000 1.135 113 S CA -0.834 57.387 58.200 0.036 0.000 1.003 113 S CB 2.285 65.495 63.200 0.017 0.000 1.067 113 S HN 0.135 nan 8.310 nan 0.000 0.546 114 E N 0.985 121.208 120.200 0.039 0.000 2.152 114 E HA -0.108 4.242 4.350 0.000 0.000 0.192 114 E C 2.229 178.932 176.600 0.172 0.000 0.983 114 E CA 0.966 57.417 56.400 0.085 0.000 0.818 114 E CB -0.211 29.508 29.700 0.033 0.000 0.758 114 E HN 0.817 nan 8.360 nan 0.000 0.467 115 R N 0.266 120.827 120.500 0.103 0.000 2.115 115 R HA 0.065 4.405 4.340 0.000 0.000 0.230 115 R C 2.225 178.799 176.300 0.457 0.000 1.111 115 R CA 1.318 57.527 56.100 0.182 0.000 0.976 115 R CB -0.484 29.651 30.300 -0.275 0.000 0.870 115 R HN 0.003 nan 8.270 nan 0.000 0.445 116 A N 1.239 124.290 122.820 0.385 0.000 1.898 116 A HA -0.123 4.197 4.320 0.000 0.000 0.216 116 A C 2.005 179.806 177.584 0.362 0.000 1.181 116 A CA 1.043 53.363 52.037 0.473 0.000 0.620 116 A CB -0.693 18.576 19.000 0.448 0.000 0.819 116 A HN 0.443 nan 8.150 nan 0.000 0.442 117 F N 0.953 120.977 119.950 0.124 0.000 2.126 117 F HA -0.170 4.357 4.527 0.000 0.000 0.299 117 F C 2.096 177.905 175.800 0.016 0.000 1.096 117 F CA 2.162 60.176 58.000 0.023 0.000 1.255 117 F CB -0.178 38.797 39.000 -0.040 0.000 0.997 117 F HN 0.136 nan 8.300 nan 0.000 0.479 118 K N -0.296 120.131 120.400 0.045 0.000 2.148 118 K HA -0.144 4.176 4.320 0.000 0.000 0.204 118 K C 1.939 178.520 176.600 -0.031 0.000 1.050 118 K CA 1.253 57.507 56.287 -0.055 0.000 0.942 118 K CB -0.490 32.097 32.500 0.144 0.000 0.724 118 K HN 0.278 nan 8.250 nan 0.000 0.446 119 L N 1.594 122.874 121.223 0.094 0.000 2.083 119 L HA -0.165 4.175 4.340 0.000 0.000 0.209 119 L C 2.312 179.062 176.870 -0.201 0.000 1.083 119 L CA 2.088 56.902 54.840 -0.044 0.000 0.752 119 L CB -0.974 41.048 42.059 -0.062 0.000 0.899 119 L HN 0.281 nan 8.230 nan 0.000 0.433 120 T N -2.839 111.610 114.554 -0.176 0.000 2.788 120 T HA -0.267 4.083 4.350 0.000 0.000 0.268 120 T C 2.095 176.524 174.700 -0.452 0.000 1.044 120 T CA 1.316 63.231 62.100 -0.308 0.000 1.139 120 T CB -0.617 68.113 68.868 -0.231 0.000 0.867 120 T HN 0.454 nan 8.240 nan 0.000 0.454 121 R N 1.184 121.414 120.500 -0.449 0.000 2.105 121 R HA -0.153 4.187 4.340 0.000 0.000 0.239 121 R C 1.734 177.872 176.300 -0.270 0.000 1.135 121 R CA 2.028 57.896 56.100 -0.387 0.000 0.967 121 R CB -0.433 29.626 30.300 -0.402 0.000 0.861 121 R HN 0.371 nan 8.270 nan 0.000 0.442 122 D N 0.021 120.267 120.400 -0.258 0.000 2.123 122 D HA -0.047 4.593 4.640 0.000 0.000 0.200 122 D C 1.716 177.782 176.300 -0.390 0.000 0.976 122 D CA 1.380 55.236 54.000 -0.240 0.000 0.831 122 D CB -0.197 40.518 40.800 -0.141 0.000 0.974 122 D HN 0.360 nan 8.370 nan 0.000 0.469 123 A N 0.656 123.136 122.820 -0.567 0.000 1.933 123 A HA -0.119 4.201 4.320 0.000 0.000 0.218 123 A C 2.325 179.626 177.584 -0.472 0.000 1.175 123 A CA 0.830 52.384 52.037 -0.805 0.000 0.628 123 A CB -0.661 17.608 19.000 -1.219 0.000 0.814 123 A HN 0.198 nan 8.150 nan 0.000 0.444 124 I N -0.764 119.528 120.570 -0.464 0.000 2.315 124 I HA -0.218 3.952 4.170 0.000 0.000 0.248 124 I C 2.529 178.538 176.117 -0.181 0.000 1.117 124 I CA 1.619 62.688 61.300 -0.385 0.000 1.404 124 I CB -0.251 37.405 38.000 -0.573 0.000 1.071 124 I HN 0.542 nan 8.210 nan 0.000 0.419 125 E N 1.363 121.459 120.200 -0.174 0.000 2.106 125 E HA -0.196 4.154 4.350 0.000 0.000 0.192 125 E C 2.325 178.870 176.600 -0.092 0.000 0.984 125 E CA 0.981 57.321 56.400 -0.101 0.000 0.806 125 E CB 0.066 29.706 29.700 -0.100 0.000 0.750 125 E HN 0.468 nan 8.360 nan 0.000 0.458 126 L N -0.005 121.111 121.223 -0.179 0.000 2.156 126 L HA -0.031 4.309 4.340 0.000 0.000 0.208 126 L C 0.748 177.647 176.870 0.048 0.000 1.095 126 L CA 0.519 55.240 54.840 -0.199 0.000 0.770 126 L CB 0.002 41.603 42.059 -0.763 0.000 0.914 126 L HN 0.121 nan 8.230 nan 0.000 0.439 127 N N -0.891 117.831 118.700 0.036 0.000 2.932 127 N HA 0.193 4.933 4.740 0.000 0.000 0.242 127 N C -0.015 175.549 175.510 0.091 0.000 1.351 127 N CA 0.178 53.300 53.050 0.121 0.000 0.785 127 N CB 1.057 39.649 38.487 0.176 0.000 1.501 127 N HN 0.003 nan 8.380 nan 0.000 0.584 128 A N 1.943 124.845 122.820 0.137 0.000 2.239 128 A HA 0.315 4.635 4.320 0.000 0.000 0.209 128 A C 1.571 179.402 177.584 0.411 0.000 1.171 128 A CA 1.129 53.343 52.037 0.295 0.000 0.768 128 A CB -0.203 18.968 19.000 0.284 0.000 0.790 128 A HN 0.672 nan 8.150 nan 0.000 0.478 129 A N -0.412 122.563 122.820 0.259 0.000 2.308 129 A HA 0.136 4.456 4.320 0.000 0.000 0.217 129 A C 0.866 178.609 177.584 0.264 0.000 1.216 129 A CA -0.237 51.955 52.037 0.259 0.000 0.864 129 A CB -0.278 18.836 19.000 0.190 0.000 0.902 129 A HN 0.368 nan 8.150 nan 0.000 0.499 130 N N 1.049 119.872 118.700 0.205 0.000 2.448 130 N HA 0.081 4.821 4.740 0.000 0.000 0.250 130 N C 0.781 176.400 175.510 0.181 0.000 1.136 130 N CA -0.238 52.852 53.050 0.066 0.000 0.953 130 N CB 0.175 38.634 38.487 -0.045 0.000 1.251 130 N HN 0.527 nan 8.380 nan 0.000 0.502 131 Y N 1.991 122.462 120.300 0.284 0.000 2.315 131 Y HA -0.104 4.446 4.550 0.000 0.000 0.288 131 Y C 1.769 177.888 175.900 0.365 0.000 1.154 131 Y CA 0.997 59.301 58.100 0.341 0.000 1.229 131 Y CB -0.892 37.692 38.460 0.207 0.000 0.980 131 Y HN 0.208 nan 8.280 nan 0.000 0.540 132 T N 0.513 114.998 114.554 -0.115 0.000 2.821 132 T HA -0.138 4.212 4.350 0.000 0.000 0.267 132 T C 2.059 176.972 174.700 0.356 0.000 1.046 132 T CA 1.630 63.834 62.100 0.172 0.000 1.139 132 T CB -0.645 68.234 68.868 0.019 0.000 0.871 132 T HN 0.293 nan 8.240 nan 0.000 0.454 133 V N -0.069 119.941 119.914 0.160 0.000 2.295 133 V HA -0.189 3.931 4.120 0.000 0.000 0.246 133 V C 2.086 178.233 176.094 0.089 0.000 1.049 133 V CA 1.512 63.818 62.300 0.011 0.000 1.024 133 V CB -0.734 30.785 31.823 -0.507 0.000 0.648 133 V HN 0.607 nan 8.190 nan 0.000 0.447 134 W N -0.572 120.823 121.300 0.159 0.000 2.363 134 W HA -0.181 4.479 4.660 0.000 0.000 0.296 134 W C 2.651 179.348 176.519 0.295 0.000 1.212 134 W CA 1.676 59.105 57.345 0.139 0.000 1.260 134 W CB -0.543 28.986 29.460 0.114 0.000 1.131 134 W HN 0.387 nan 8.180 nan 0.000 0.530 135 H N -0.869 118.510 119.070 0.515 0.000 2.293 135 H HA -0.260 4.296 4.556 0.000 0.000 0.300 135 H C 1.966 177.551 175.328 0.428 0.000 1.082 135 H CA 2.127 58.448 56.048 0.455 0.000 1.308 135 H CB -1.049 28.968 29.762 0.425 0.000 1.375 135 H HN 0.094 nan 8.280 nan 0.000 0.495 136 F N 1.445 121.455 119.950 0.100 0.000 2.126 136 F HA -0.146 4.381 4.527 0.000 0.000 0.299 136 F C 2.837 178.700 175.800 0.105 0.000 1.096 136 F CA 1.945 59.956 58.000 0.019 0.000 1.255 136 F CB -0.461 38.635 39.000 0.160 0.000 0.997 136 F HN 0.134 nan 8.300 nan 0.000 0.479 137 R N 0.196 120.800 120.500 0.174 0.000 2.096 137 R HA -0.155 4.185 4.340 0.000 0.000 0.235 137 R C 2.435 178.876 176.300 0.234 0.000 1.127 137 R CA 1.489 57.670 56.100 0.134 0.000 0.968 137 R CB -0.199 30.150 30.300 0.082 0.000 0.861 137 R HN 0.269 nan 8.270 nan 0.000 0.440 138 R N -0.313 120.374 120.500 0.312 0.000 2.075 138 R HA -0.067 4.273 4.340 0.000 0.000 0.232 138 R C 2.294 178.749 176.300 0.258 0.000 1.126 138 R CA 1.375 57.727 56.100 0.419 0.000 0.963 138 R CB -0.258 30.319 30.300 0.461 0.000 0.858 138 R HN 0.098 nan 8.270 nan 0.000 0.435 139 V N 1.803 121.725 119.914 0.013 0.000 2.287 139 V HA -0.264 3.856 4.120 0.000 0.000 0.248 139 V C 2.345 178.350 176.094 -0.148 0.000 1.053 139 V CA 1.766 64.005 62.300 -0.101 0.000 1.027 139 V CB -0.431 31.244 31.823 -0.246 0.000 0.646 139 V HN 0.294 nan 8.190 nan 0.000 0.447 140 L N -0.961 120.114 121.223 -0.245 0.000 2.046 140 L HA -0.176 4.164 4.340 0.000 0.000 0.208 140 L C 2.441 179.223 176.870 -0.147 0.000 1.077 140 L CA 1.386 56.099 54.840 -0.211 0.000 0.747 140 L CB -0.597 41.370 42.059 -0.154 0.000 0.896 140 L HN 0.297 nan 8.230 nan 0.000 0.432 141 L N -0.043 121.175 121.223 -0.009 0.000 2.043 141 L HA -0.314 4.026 4.340 0.000 0.000 0.212 141 L C 3.373 180.177 176.870 -0.109 0.000 1.075 141 L CA 1.890 56.717 54.840 -0.022 0.000 0.752 141 L CB -0.838 41.392 42.059 0.284 0.000 0.891 141 L HN 0.326 nan 8.230 nan 0.000 0.432 142 R N -0.331 120.100 120.500 -0.116 0.000 2.055 142 R HA -0.097 4.243 4.340 0.000 0.000 0.228 142 R C 2.272 178.466 176.300 -0.177 0.000 1.143 142 R CA 1.609 57.575 56.100 -0.224 0.000 0.945 142 R CB -1.585 28.572 30.300 -0.239 0.000 0.841 142 R HN 0.309 nan 8.270 nan 0.000 0.429 143 S N 1.361 116.974 115.700 -0.145 0.000 2.369 143 S HA -0.121 4.349 4.470 0.000 0.000 0.225 143 S C 1.955 176.471 174.600 -0.141 0.000 1.043 143 S CA 1.798 59.921 58.200 -0.128 0.000 1.074 143 S CB -0.368 62.761 63.200 -0.118 0.000 0.962 143 S HN 0.471 nan 8.310 nan 0.000 0.433 144 L N 1.165 122.279 121.223 -0.182 0.000 2.599 144 L HA 0.115 4.455 4.340 0.000 0.000 0.230 144 L C 0.222 176.973 176.870 -0.197 0.000 1.141 144 L CA 0.141 54.862 54.840 -0.199 0.000 0.877 144 L CB -0.791 41.098 42.059 -0.284 0.000 1.009 144 L HN 0.342 nan 8.230 nan 0.000 0.447 145 Q N 0.955 120.645 119.800 -0.183 0.000 2.431 145 Q HA -0.171 4.169 4.340 0.000 0.000 0.344 145 Q C -0.328 175.574 176.000 -0.164 0.000 1.384 145 Q CA 0.584 56.290 55.803 -0.163 0.000 0.984 145 Q CB -0.941 27.719 28.738 -0.130 0.000 1.204 145 Q HN 0.404 nan 8.270 nan 0.000 0.392 146 K N 1.174 121.452 120.400 -0.204 0.000 2.219 146 K HA 0.087 4.407 4.320 0.000 0.000 0.258 146 K C 0.266 176.807 176.600 -0.098 0.000 1.008 146 K CA -0.408 55.754 56.287 -0.209 0.000 0.928 146 K CB 0.434 32.720 32.500 -0.357 0.000 0.983 146 K HN 0.204 nan 8.250 nan 0.000 0.484 147 D N 2.667 123.024 120.400 -0.071 0.000 2.363 147 D HA -0.025 4.615 4.640 0.000 0.000 0.263 147 D C 0.954 177.268 176.300 0.024 0.000 1.258 147 D CA 0.041 54.028 54.000 -0.022 0.000 0.907 147 D CB 0.552 41.341 40.800 -0.019 0.000 1.107 147 D HN 0.346 nan 8.370 nan 0.000 0.495 148 L N 3.014 124.267 121.223 0.050 0.000 2.201 148 L HA -0.167 4.173 4.340 0.000 0.000 0.212 148 L C 2.384 179.299 176.870 0.075 0.000 1.105 148 L CA 0.556 55.458 54.840 0.103 0.000 0.775 148 L CB -0.256 41.894 42.059 0.153 0.000 0.913 148 L HN 0.421 nan 8.230 nan 0.000 0.440 149 Q N -0.088 119.738 119.800 0.045 0.000 2.170 149 Q HA -0.225 4.115 4.340 0.000 0.000 0.203 149 Q C 2.008 178.027 176.000 0.030 0.000 0.976 149 Q CA 1.290 57.108 55.803 0.026 0.000 0.858 149 Q CB -0.022 28.724 28.738 0.013 0.000 0.907 149 Q HN 0.407 nan 8.270 nan 0.000 0.433 150 E N 0.960 121.185 120.200 0.043 0.000 2.072 150 E HA -0.164 4.186 4.350 0.000 0.000 0.190 150 E C 1.701 178.362 176.600 0.102 0.000 0.982 150 E CA 1.148 57.581 56.400 0.054 0.000 0.803 150 E CB -0.007 29.717 29.700 0.040 0.000 0.755 150 E HN 0.203 nan 8.360 nan 0.000 0.453 151 E N -0.536 119.745 120.200 0.135 0.000 2.153 151 E HA -0.150 4.200 4.350 0.000 0.000 0.194 151 E C 1.757 178.466 176.600 0.183 0.000 0.988 151 E CA 1.188 57.725 56.400 0.229 0.000 0.811 151 E CB -0.134 29.722 29.700 0.259 0.000 0.746 151 E HN 0.226 nan 8.360 nan 0.000 0.466 152 M N 0.599 120.239 119.600 0.066 0.000 2.159 152 M HA -0.116 4.364 4.480 0.000 0.000 0.263 152 M C 1.553 177.816 176.300 -0.062 0.000 1.063 152 M CA 1.190 56.467 55.300 -0.038 0.000 1.110 152 M CB -1.012 31.549 32.600 -0.066 0.000 1.374 152 M HN 0.171 nan 8.290 nan 0.000 0.411 153 N N -0.314 118.388 118.700 0.004 0.000 2.142 153 N HA -0.186 4.554 4.740 0.000 0.000 0.186 153 N C 1.696 177.228 175.510 0.037 0.000 1.023 153 N CA 1.124 54.173 53.050 -0.001 0.000 0.852 153 N CB -0.776 37.729 38.487 0.031 0.000 0.998 153 N HN 0.367 nan 8.380 nan 0.000 0.424 154 Y N 1.688 121.977 120.300 -0.019 0.000 2.049 154 Y HA -0.161 4.389 4.550 0.000 0.000 0.277 154 Y C 2.337 178.232 175.900 -0.009 0.000 1.143 154 Y CA 1.179 59.281 58.100 0.004 0.000 1.115 154 Y CB -0.787 37.705 38.460 0.053 0.000 0.975 154 Y HN -0.071 nan 8.280 nan 0.000 0.487 155 I N 0.453 120.955 120.570 -0.115 0.000 2.335 155 I HA -0.287 3.883 4.170 0.000 0.000 0.251 155 I C 2.245 178.138 176.117 -0.374 0.000 1.129 155 I CA 1.238 62.374 61.300 -0.274 0.000 1.402 155 I CB -0.634 37.296 38.000 -0.117 0.000 1.069 155 I HN 0.400 nan 8.210 nan 0.000 0.424 156 I N 0.006 120.364 120.570 -0.354 0.000 2.286 156 I HA -0.296 3.874 4.170 0.000 0.000 0.248 156 I C 2.503 178.511 176.117 -0.182 0.000 1.115 156 I CA 1.304 62.351 61.300 -0.422 0.000 1.392 156 I CB -0.658 37.116 38.000 -0.378 0.000 1.065 156 I HN 0.280 nan 8.210 nan 0.000 0.418 157 A N 1.166 123.889 122.820 -0.162 0.000 1.872 157 A HA -0.131 4.189 4.320 0.000 0.000 0.214 157 A C 2.218 179.709 177.584 -0.155 0.000 1.187 157 A CA 1.020 52.990 52.037 -0.111 0.000 0.614 157 A CB -0.488 18.465 19.000 -0.079 0.000 0.826 157 A HN 0.246 nan 8.150 nan 0.000 0.442 158 I N 0.280 120.688 120.570 -0.270 0.000 2.163 158 I HA -0.264 3.906 4.170 0.000 0.000 0.243 158 I C 2.427 178.414 176.117 -0.217 0.000 1.085 158 I CA 1.537 62.683 61.300 -0.256 0.000 1.347 158 I CB -1.169 36.629 38.000 -0.337 0.000 1.044 158 I HN 0.313 nan 8.210 nan 0.000 0.408 159 I N 0.543 120.942 120.570 -0.285 0.000 2.286 159 I HA -0.269 3.902 4.170 0.000 0.000 0.248 159 I C 2.377 178.390 176.117 -0.174 0.000 1.115 159 I CA 1.196 62.295 61.300 -0.335 0.000 1.392 159 I CB -0.342 37.349 38.000 -0.515 0.000 1.065 159 I HN 0.258 nan 8.210 nan 0.000 0.418 160 E N 0.763 120.915 120.200 -0.081 0.000 2.153 160 E HA -0.232 4.118 4.350 0.000 0.000 0.194 160 E C 1.821 178.393 176.600 -0.046 0.000 0.988 160 E CA 1.233 57.607 56.400 -0.043 0.000 0.811 160 E CB 0.036 29.733 29.700 -0.004 0.000 0.746 160 E HN 0.577 nan 8.360 nan 0.000 0.466 161 E N -0.032 120.133 120.200 -0.057 0.000 2.385 161 E HA -0.021 4.330 4.350 0.000 0.000 0.194 161 E C 0.309 176.889 176.600 -0.034 0.000 1.013 161 E CA 0.378 56.756 56.400 -0.037 0.000 0.866 161 E CB 0.349 30.028 29.700 -0.035 0.000 0.832 161 E HN 0.158 nan 8.360 nan 0.000 0.500 162 Q N 0.562 120.326 119.800 -0.060 0.000 3.180 162 Q HA 0.117 4.457 4.340 0.000 0.000 0.317 162 Q C -2.167 173.791 176.000 -0.070 0.000 0.824 162 Q CA -1.075 54.698 55.803 -0.049 0.000 0.926 162 Q CB 1.212 29.924 28.738 -0.044 0.000 1.487 162 Q HN 0.090 nan 8.270 nan 0.000 0.389 163 P HA -0.141 nan 4.420 nan 0.000 0.228 163 P C 0.365 177.770 177.300 0.175 0.000 1.151 163 P CA 0.912 64.075 63.100 0.104 0.000 0.770 163 P CB 0.398 32.165 31.700 0.111 0.000 0.786 164 K N -0.459 119.943 120.400 0.003 0.000 2.399 164 K HA 0.128 4.448 4.320 0.000 0.000 0.204 164 K C 0.577 176.970 176.600 -0.345 0.000 1.023 164 K CA -0.305 55.903 56.287 -0.131 0.000 1.127 164 K CB -0.032 32.495 32.500 0.045 0.000 0.856 164 K HN 0.118 nan 8.250 nan 0.000 0.514 165 N N 0.698 119.252 118.700 -0.243 0.000 2.444 165 N HA 0.033 4.773 4.740 0.000 0.000 0.271 165 N C 0.521 175.932 175.510 -0.165 0.000 1.069 165 N CA 0.043 53.011 53.050 -0.136 0.000 0.965 165 N CB 0.568 39.021 38.487 -0.057 0.000 1.092 165 N HN -0.064 nan 8.380 nan 0.000 0.476 166 Y N 2.656 122.944 120.300 -0.019 0.000 2.145 166 Y HA -0.189 4.361 4.550 0.000 0.000 0.286 166 Y C 2.119 178.047 175.900 0.045 0.000 1.145 166 Y CA 1.447 59.591 58.100 0.073 0.000 1.148 166 Y CB 0.081 38.606 38.460 0.108 0.000 0.981 166 Y HN 0.574 nan 8.280 nan 0.000 0.507 167 Q N -0.252 119.627 119.800 0.131 0.000 2.096 167 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 167 Q C 2.521 178.255 176.000 -0.443 0.000 0.982 167 Q CA 2.034 57.786 55.803 -0.084 0.000 0.850 167 Q CB -0.994 27.694 28.738 -0.083 0.000 0.901 167 Q HN 0.559 nan 8.270 nan 0.000 0.422 168 V N -3.438 116.174 119.914 -0.504 0.000 2.515 168 V HA -0.155 3.965 4.120 0.000 0.000 0.250 168 V C 1.588 177.380 176.094 -0.504 0.000 1.058 168 V CA 1.368 63.235 62.300 -0.721 0.000 1.064 168 V CB -0.977 30.482 31.823 -0.608 0.000 0.675 168 V HN 0.346 nan 8.190 nan 0.000 0.461 169 W N 0.225 121.362 121.300 -0.271 0.000 2.436 169 W HA 0.046 4.706 4.660 0.000 0.000 0.284 169 W C 2.665 179.088 176.519 -0.160 0.000 1.225 169 W CA 1.381 58.595 57.345 -0.218 0.000 1.271 169 W CB -0.471 28.909 29.460 -0.134 0.000 1.114 169 W HN 0.440 nan 8.180 nan 0.000 0.559 170 H N -1.419 117.671 119.070 0.032 0.000 2.357 170 H HA -0.219 4.337 4.556 0.000 0.000 0.301 170 H C 2.098 177.352 175.328 -0.123 0.000 1.082 170 H CA 2.485 58.514 56.048 -0.031 0.000 1.342 170 H CB -0.557 29.205 29.762 0.001 0.000 1.389 170 H HN 0.148 nan 8.280 nan 0.000 0.511 171 H N 0.381 119.216 119.070 -0.392 0.000 2.319 171 H HA -0.089 4.467 4.556 0.000 0.000 0.299 171 H C 2.628 177.702 175.328 -0.422 0.000 1.092 171 H CA 2.144 57.918 56.048 -0.457 0.000 1.302 171 H CB -0.146 29.281 29.762 -0.558 0.000 1.373 171 H HN 0.271 nan 8.280 nan 0.000 0.497 172 R N 0.281 120.567 120.500 -0.356 0.000 2.091 172 R HA -0.161 4.179 4.340 0.000 0.000 0.238 172 R C 2.554 178.700 176.300 -0.256 0.000 1.136 172 R CA 1.728 57.619 56.100 -0.349 0.000 0.959 172 R CB -0.196 29.864 30.300 -0.400 0.000 0.856 172 R HN 0.341 nan 8.270 nan 0.000 0.437 173 R N 0.059 120.420 120.500 -0.231 0.000 2.092 173 R HA -0.083 4.257 4.340 0.000 0.000 0.231 173 R C 2.003 178.044 176.300 -0.433 0.000 1.119 173 R CA 1.485 57.401 56.100 -0.307 0.000 0.970 173 R CB -0.113 29.879 30.300 -0.513 0.000 0.864 173 R HN 0.125 nan 8.270 nan 0.000 0.440 174 V N 1.448 121.004 119.914 -0.597 0.000 2.343 174 V HA -0.244 3.876 4.120 0.000 0.000 0.247 174 V C 2.388 177.965 176.094 -0.861 0.000 1.051 174 V CA 1.609 63.461 62.300 -0.747 0.000 1.036 174 V CB -0.391 30.873 31.823 -0.931 0.000 0.654 174 V HN 0.343 nan 8.190 nan 0.000 0.451 175 L N -0.447 120.345 121.223 -0.719 0.000 1.994 175 L HA -0.161 4.179 4.340 0.000 0.000 0.208 175 L C 2.515 179.325 176.870 -0.099 0.000 1.071 175 L CA 1.343 55.916 54.840 -0.443 0.000 0.745 175 L CB -0.716 41.144 42.059 -0.331 0.000 0.892 175 L HN 0.201 nan 8.230 nan 0.000 0.431 176 V N -0.058 119.845 119.914 -0.017 0.000 2.392 176 V HA -0.281 3.839 4.120 0.000 0.000 0.249 176 V C 2.373 178.663 176.094 0.326 0.000 1.059 176 V CA 1.784 64.184 62.300 0.168 0.000 1.051 176 V CB -0.546 31.470 31.823 0.321 0.000 0.658 176 V HN 0.475 nan 8.190 nan 0.000 0.455 177 E N -1.074 119.317 120.200 0.317 0.000 2.051 177 E HA -0.225 4.125 4.350 0.000 0.000 0.192 177 E C 2.139 178.972 176.600 0.389 0.000 0.991 177 E CA 1.571 58.207 56.400 0.394 0.000 0.799 177 E CB -0.208 29.648 29.700 0.260 0.000 0.748 177 E HN 0.644 nan 8.360 nan 0.000 0.449 178 W N 1.063 122.434 121.300 0.119 0.000 2.333 178 W HA -0.117 4.543 4.660 0.000 0.000 0.316 178 W C 2.086 178.651 176.519 0.076 0.000 1.215 178 W CA 0.762 58.151 57.345 0.074 0.000 1.278 178 W CB -0.993 28.485 29.460 0.030 0.000 1.154 178 W HN 0.087 nan 8.180 nan 0.000 0.486 179 L N 0.333 121.750 121.223 0.324 0.000 2.376 179 L HA -0.088 4.252 4.340 0.000 0.000 0.219 179 L C 1.148 178.124 176.870 0.176 0.000 1.133 179 L CA 0.955 55.910 54.840 0.193 0.000 0.816 179 L CB -0.837 41.297 42.059 0.125 0.000 0.933 179 L HN 0.041 nan 8.230 nan 0.000 0.449 180 K N 0.091 120.645 120.400 0.257 0.000 3.016 180 K HA -0.233 4.087 4.320 0.000 0.000 0.262 180 K C -0.171 176.546 176.600 0.195 0.000 1.043 180 K CA 0.847 57.333 56.287 0.331 0.000 0.761 180 K CB -1.494 31.150 32.500 0.240 0.000 1.230 180 K HN 0.253 nan 8.250 nan 0.000 0.485 181 D N 0.065 120.478 120.400 0.023 0.000 2.469 181 D HA 0.193 4.833 4.640 0.000 0.000 0.251 181 D C -1.967 174.136 176.300 -0.329 0.000 1.173 181 D CA -2.212 51.714 54.000 -0.124 0.000 0.882 181 D CB 1.340 42.115 40.800 -0.042 0.000 1.129 181 D HN -0.081 nan 8.370 nan 0.000 0.549 182 P HA 0.064 nan 4.420 nan 0.000 0.274 182 P C 0.969 178.083 177.300 -0.311 0.000 1.352 182 P CA -0.023 62.703 63.100 -0.624 0.000 0.947 182 P CB 0.333 31.304 31.700 -1.216 0.000 1.437 183 S N 1.509 117.082 115.700 -0.212 0.000 2.407 183 S HA -0.259 4.211 4.470 0.000 0.000 0.235 183 S C 1.776 176.322 174.600 -0.090 0.000 1.036 183 S CA 1.558 59.682 58.200 -0.126 0.000 1.013 183 S CB -1.183 61.966 63.200 -0.085 0.000 0.820 183 S HN 0.456 nan 8.310 nan 0.000 0.476 184 Q N -0.584 119.167 119.800 -0.080 0.000 2.247 184 Q HA 0.312 4.652 4.340 0.000 0.000 0.211 184 Q C 1.201 177.212 176.000 0.018 0.000 0.861 184 Q CA -0.229 55.553 55.803 -0.036 0.000 0.949 184 Q CB 0.076 28.789 28.738 -0.040 0.000 1.115 184 Q HN 0.288 nan 8.270 nan 0.000 0.507 185 E N 2.067 122.270 120.200 0.004 0.000 2.017 185 E HA -0.111 4.239 4.350 0.000 0.000 0.193 185 E C 2.061 178.725 176.600 0.106 0.000 0.997 185 E CA 1.028 57.498 56.400 0.116 0.000 0.804 185 E CB -0.290 29.449 29.700 0.065 0.000 0.757 185 E HN 0.394 nan 8.360 nan 0.000 0.448 186 L N 0.780 121.986 121.223 -0.029 0.000 2.079 186 L HA -0.198 4.142 4.340 0.000 0.000 0.210 186 L C 2.626 179.421 176.870 -0.125 0.000 1.081 186 L CA 1.431 56.200 54.840 -0.117 0.000 0.752 186 L CB -0.414 41.540 42.059 -0.175 0.000 0.896 186 L HN 0.211 nan 8.230 nan 0.000 0.433 187 E N 0.037 120.208 120.200 -0.049 0.000 2.072 187 E HA -0.236 4.114 4.350 0.000 0.000 0.190 187 E C 2.161 178.769 176.600 0.014 0.000 0.982 187 E CA 0.921 57.301 56.400 -0.034 0.000 0.803 187 E CB -0.064 29.634 29.700 -0.002 0.000 0.755 187 E HN 0.343 nan 8.360 nan 0.000 0.453 188 F N 1.721 121.636 119.950 -0.058 0.000 2.069 188 F HA -0.200 4.327 4.527 0.000 0.000 0.298 188 F C 1.947 177.731 175.800 -0.027 0.000 1.113 188 F CA 1.606 59.580 58.000 -0.044 0.000 1.214 188 F CB -0.407 38.568 39.000 -0.041 0.000 0.978 188 F HN -0.007 nan 8.300 nan 0.000 0.474 189 I N 0.474 120.924 120.570 -0.200 0.000 2.208 189 I HA -0.327 3.843 4.170 0.000 0.000 0.245 189 I C 2.694 178.620 176.117 -0.319 0.000 1.097 189 I CA 1.270 62.395 61.300 -0.291 0.000 1.363 189 I CB -1.023 36.920 38.000 -0.095 0.000 1.051 189 I HN 0.288 nan 8.210 nan 0.000 0.413 190 A N 0.457 123.129 122.820 -0.248 0.000 1.940 190 A HA -0.240 4.080 4.320 0.000 0.000 0.219 190 A C 1.929 179.440 177.584 -0.121 0.000 1.176 190 A CA 2.044 53.988 52.037 -0.155 0.000 0.631 190 A CB -0.527 18.392 19.000 -0.135 0.000 0.814 190 A HN 0.363 nan 8.150 nan 0.000 0.446 191 D N 0.059 120.358 120.400 -0.170 0.000 2.117 191 D HA -0.108 4.532 4.640 0.000 0.000 0.198 191 D C 1.917 178.106 176.300 -0.185 0.000 0.982 191 D CA 0.955 54.868 54.000 -0.145 0.000 0.828 191 D CB -0.256 40.468 40.800 -0.128 0.000 0.967 191 D HN 0.346 nan 8.370 nan 0.000 0.464 192 I N 0.918 121.297 120.570 -0.317 0.000 2.252 192 I HA -0.173 3.997 4.170 0.000 0.000 0.245 192 I C 2.439 178.461 176.117 -0.158 0.000 1.102 192 I CA 0.695 61.846 61.300 -0.250 0.000 1.385 192 I CB -0.949 36.872 38.000 -0.299 0.000 1.064 192 I HN 0.057 nan 8.210 nan 0.000 0.414 193 L N 0.503 121.605 121.223 -0.202 0.000 2.450 193 L HA -0.171 4.169 4.340 0.000 0.000 0.224 193 L C 2.150 178.982 176.870 -0.064 0.000 1.149 193 L CA 0.660 55.395 54.840 -0.176 0.000 0.816 193 L CB -0.593 41.291 42.059 -0.292 0.000 0.932 193 L HN 0.371 nan 8.230 nan 0.000 0.449 194 N N -0.029 118.637 118.700 -0.058 0.000 2.376 194 N HA -0.116 4.624 4.740 0.000 0.000 0.177 194 N C 1.606 177.109 175.510 -0.012 0.000 1.024 194 N CA 0.850 53.888 53.050 -0.021 0.000 0.893 194 N CB 0.300 38.774 38.487 -0.021 0.000 0.980 194 N HN 0.519 nan 8.380 nan 0.000 0.439 195 Q N -0.811 118.975 119.800 -0.023 0.000 2.376 195 Q HA 0.059 4.399 4.340 0.000 0.000 0.206 195 Q C -0.473 175.534 176.000 0.011 0.000 0.921 195 Q CA 0.511 56.311 55.803 -0.006 0.000 0.911 195 Q CB 0.693 29.423 28.738 -0.014 0.000 1.032 195 Q HN 0.052 nan 8.270 nan 0.000 0.510 196 D N -0.874 119.533 120.400 0.011 0.000 2.351 196 D HA 0.236 4.876 4.640 0.000 0.000 0.235 196 D C -0.385 175.949 176.300 0.055 0.000 1.331 196 D CA -0.209 53.815 54.000 0.041 0.000 0.959 196 D CB 0.898 41.729 40.800 0.051 0.000 1.432 196 D HN 0.030 nan 8.370 nan 0.000 0.544 197 A N 3.339 126.213 122.820 0.090 0.000 2.259 197 A HA -0.071 4.249 4.320 0.000 0.000 0.212 197 A C 1.340 179.139 177.584 0.358 0.000 1.178 197 A CA 0.922 53.062 52.037 0.172 0.000 0.734 197 A CB 0.016 19.109 19.000 0.155 0.000 0.774 197 A HN 0.439 nan 8.150 nan 0.000 0.481 198 K N -0.132 120.430 120.400 0.270 0.000 2.438 198 K HA 0.087 4.407 4.320 0.000 0.000 0.205 198 K C 0.014 176.794 176.600 0.301 0.000 1.033 198 K CA -0.412 56.069 56.287 0.322 0.000 1.089 198 K CB 0.248 32.859 32.500 0.184 0.000 0.857 198 K HN 0.274 nan 8.250 nan 0.000 0.522 199 N N 1.511 120.337 118.700 0.210 0.000 2.423 199 N HA -0.108 4.632 4.740 0.000 0.000 0.275 199 N C 0.507 176.102 175.510 0.141 0.000 1.283 199 N CA 0.444 53.573 53.050 0.132 0.000 0.932 199 N CB 0.214 38.724 38.487 0.038 0.000 1.185 199 N HN 0.198 nan 8.380 nan 0.000 0.483 200 Y N 4.606 124.894 120.300 -0.020 0.000 2.165 200 Y HA -0.266 4.284 4.550 0.000 0.000 0.286 200 Y C 2.108 177.832 175.900 -0.293 0.000 1.155 200 Y CA 1.768 59.800 58.100 -0.113 0.000 1.164 200 Y CB 0.033 38.350 38.460 -0.238 0.000 0.978 200 Y HN 0.708 nan 8.280 nan 0.000 0.513 201 H N -1.253 117.682 119.070 -0.226 0.000 2.352 201 H HA -0.157 4.399 4.556 0.000 0.000 0.299 201 H C 2.337 177.005 175.328 -1.100 0.000 1.097 201 H CA 1.283 56.886 56.048 -0.741 0.000 1.311 201 H CB -0.684 28.367 29.762 -1.185 0.000 1.377 201 H HN 0.489 nan 8.280 nan 0.000 0.504 202 A N 0.874 123.205 122.820 -0.815 0.000 1.877 202 A HA -0.171 4.149 4.320 0.000 0.000 0.216 202 A C 2.301 179.606 177.584 -0.465 0.000 1.186 202 A CA 1.303 52.886 52.037 -0.756 0.000 0.620 202 A CB -1.199 17.519 19.000 -0.470 0.000 0.822 202 A HN 0.442 nan 8.150 nan 0.000 0.443 203 W N -0.277 120.845 121.300 -0.296 0.000 2.363 203 W HA -0.131 4.529 4.660 0.000 0.000 0.296 203 W C 2.643 178.977 176.519 -0.307 0.000 1.212 203 W CA 1.358 58.541 57.345 -0.271 0.000 1.260 203 W CB -0.120 29.144 29.460 -0.326 0.000 1.131 203 W HN 0.501 nan 8.180 nan 0.000 0.530 204 Q N -0.376 119.337 119.800 -0.145 0.000 2.046 204 Q HA -0.292 4.048 4.340 0.000 0.000 0.200 204 Q C 2.096 178.103 176.000 0.012 0.000 0.975 204 Q CA 2.016 57.748 55.803 -0.118 0.000 0.836 204 Q CB -0.402 28.272 28.738 -0.107 0.000 0.896 204 Q HN 0.376 nan 8.270 nan 0.000 0.428 205 H N 0.155 119.157 119.070 -0.112 0.000 2.353 205 H HA -0.065 4.491 4.556 0.000 0.000 0.300 205 H C 2.116 177.552 175.328 0.179 0.000 1.090 205 H CA 2.017 58.123 56.048 0.097 0.000 1.327 205 H CB 0.086 29.911 29.762 0.105 0.000 1.383 205 H HN 0.118 nan 8.280 nan 0.000 0.508 206 R N 0.039 120.579 120.500 0.067 0.000 2.091 206 R HA -0.152 4.188 4.340 0.000 0.000 0.238 206 R C 2.301 178.582 176.300 -0.031 0.000 1.136 206 R CA 1.916 58.015 56.100 -0.001 0.000 0.959 206 R CB -0.027 30.245 30.300 -0.046 0.000 0.856 206 R HN 0.519 nan 8.270 nan 0.000 0.437 207 Q N -1.136 118.621 119.800 -0.072 0.000 2.119 207 Q HA -0.210 4.130 4.340 0.000 0.000 0.201 207 Q C 1.659 177.659 176.000 0.000 0.000 0.972 207 Q CA 1.527 57.212 55.803 -0.197 0.000 0.847 207 Q CB -0.190 28.183 28.738 -0.609 0.000 0.903 207 Q HN 0.457 nan 8.270 nan 0.000 0.433 208 W N 0.707 121.944 121.300 -0.105 0.000 2.354 208 W HA -0.220 4.440 4.660 0.000 0.000 0.315 208 W C 1.784 178.279 176.519 -0.041 0.000 1.206 208 W CA 1.417 58.729 57.345 -0.055 0.000 1.290 208 W CB -0.502 28.912 29.460 -0.077 0.000 1.152 208 W HN -0.175 nan 8.180 nan 0.000 0.489 209 V N 1.603 121.333 119.914 -0.307 0.000 2.233 209 V HA -0.363 3.757 4.120 0.000 0.000 0.247 209 V C 2.360 178.250 176.094 -0.340 0.000 1.050 209 V CA 2.411 64.433 62.300 -0.463 0.000 1.010 209 V CB -1.132 30.542 31.823 -0.248 0.000 0.637 209 V HN 0.249 nan 8.190 nan 0.000 0.444 210 I N -0.442 119.939 120.570 -0.314 0.000 2.194 210 I HA -0.372 3.798 4.170 0.000 0.000 0.246 210 I C 2.646 178.334 176.117 -0.715 0.000 1.093 210 I CA 2.132 63.123 61.300 -0.515 0.000 1.355 210 I CB -0.318 37.372 38.000 -0.517 0.000 1.046 210 I HN 0.409 nan 8.210 nan 0.000 0.413 211 Q N 0.665 120.203 119.800 -0.437 0.000 2.020 211 Q HA -0.252 4.088 4.340 0.000 0.000 0.198 211 Q C 2.101 177.971 176.000 -0.218 0.000 0.974 211 Q CA 1.551 57.241 55.803 -0.189 0.000 0.829 211 Q CB 0.017 28.814 28.738 0.100 0.000 0.894 211 Q HN 0.248 nan 8.270 nan 0.000 0.433 212 E N -0.363 119.569 120.200 -0.447 0.000 2.118 212 E HA -0.162 4.188 4.350 0.000 0.000 0.195 212 E C 0.465 176.608 176.600 -0.762 0.000 0.992 212 E CA 1.360 57.360 56.400 -0.667 0.000 0.804 212 E CB -0.040 28.958 29.700 -1.170 0.000 0.741 212 E HN 0.436 nan 8.360 nan 0.000 0.458 213 F N -0.006 119.724 119.950 -0.367 0.000 2.654 213 F HA 0.386 4.913 4.527 0.000 0.000 0.303 213 F C -0.104 175.584 175.800 -0.188 0.000 1.099 213 F CA -0.330 57.524 58.000 -0.243 0.000 1.270 213 F CB 0.176 39.022 39.000 -0.257 0.000 1.024 213 F HN -0.225 nan 8.300 nan 0.000 0.548 214 R N 1.326 121.773 120.500 -0.088 0.000 3.059 214 R HA -0.189 4.151 4.340 0.000 0.000 0.251 214 R C -0.784 175.453 176.300 -0.106 0.000 0.886 214 R CA 0.267 56.353 56.100 -0.023 0.000 0.634 214 R CB -2.191 28.209 30.300 0.167 0.000 1.282 214 R HN 0.379 nan 8.270 nan 0.000 0.487 215 L N 0.167 121.152 121.223 -0.397 0.000 2.959 215 L HA 0.201 4.541 4.340 0.000 0.000 0.236 215 L C 0.843 177.550 176.870 -0.271 0.000 1.296 215 L CA -0.395 54.301 54.840 -0.240 0.000 1.047 215 L CB -0.036 41.898 42.059 -0.209 0.000 1.395 215 L HN 0.375 nan 8.230 nan 0.000 0.492 216 W N -0.808 120.477 121.300 -0.026 0.000 2.576 216 W HA 0.006 4.666 4.660 0.000 0.000 0.270 216 W C 1.764 178.263 176.519 -0.033 0.000 1.255 216 W CA -0.175 57.146 57.345 -0.039 0.000 1.314 216 W CB -0.109 29.300 29.460 -0.084 0.000 1.101 216 W HN 0.306 nan 8.180 nan 0.000 0.595 217 D N 0.726 121.232 120.400 0.177 0.000 2.218 217 D HA -0.245 4.395 4.640 0.000 0.000 0.194 217 D C 0.841 177.181 176.300 0.066 0.000 1.007 217 D CA 1.744 55.800 54.000 0.094 0.000 0.879 217 D CB -0.553 40.280 40.800 0.056 0.000 0.918 217 D HN 0.358 nan 8.370 nan 0.000 0.449 218 N N -1.170 117.565 118.700 0.057 0.000 2.177 218 N HA 0.055 4.795 4.740 0.000 0.000 0.218 218 N C 0.950 176.515 175.510 0.091 0.000 1.182 218 N CA -0.129 52.954 53.050 0.054 0.000 0.882 218 N CB 0.824 39.327 38.487 0.028 0.000 1.052 218 N HN -0.066 nan 8.380 nan 0.000 0.519 219 E N 1.098 121.367 120.200 0.116 0.000 2.072 219 E HA -0.054 4.296 4.350 0.000 0.000 0.191 219 E C 1.578 178.292 176.600 0.189 0.000 0.985 219 E CA 0.731 57.242 56.400 0.185 0.000 0.801 219 E CB -0.080 29.748 29.700 0.215 0.000 0.750 219 E HN 0.225 nan 8.360 nan 0.000 0.452 220 L N 0.971 122.261 121.223 0.111 0.000 2.187 220 L HA -0.165 4.176 4.340 0.000 0.000 0.213 220 L C 2.272 179.142 176.870 0.000 0.000 1.100 220 L CA 1.993 56.850 54.840 0.029 0.000 0.765 220 L CB -0.564 41.478 42.059 -0.028 0.000 0.904 220 L HN 0.295 nan 8.230 nan 0.000 0.437 221 Q N -2.177 117.649 119.800 0.043 0.000 2.137 221 Q HA -0.254 4.086 4.340 0.000 0.000 0.198 221 Q C 2.230 178.275 176.000 0.073 0.000 0.960 221 Q CA 1.441 57.263 55.803 0.033 0.000 0.847 221 Q CB -0.391 28.374 28.738 0.045 0.000 0.915 221 Q HN 0.596 nan 8.270 nan 0.000 0.448 222 Y N 0.593 120.896 120.300 0.005 0.000 2.181 222 Y HA -0.210 4.340 4.550 0.000 0.000 0.288 222 Y C 1.984 177.901 175.900 0.027 0.000 1.146 222 Y CA 1.489 59.603 58.100 0.024 0.000 1.164 222 Y CB -0.418 38.072 38.460 0.049 0.000 0.982 222 Y HN -0.035 nan 8.280 nan 0.000 0.515 223 V N 0.590 120.501 119.914 -0.004 0.000 2.287 223 V HA -0.319 3.801 4.120 0.000 0.000 0.248 223 V C 2.115 178.081 176.094 -0.213 0.000 1.053 223 V CA 2.311 64.530 62.300 -0.135 0.000 1.027 223 V CB -0.676 31.095 31.823 -0.087 0.000 0.646 223 V HN 0.381 nan 8.190 nan 0.000 0.447 224 D N -0.766 119.535 120.400 -0.164 0.000 2.182 224 D HA -0.203 4.437 4.640 0.000 0.000 0.201 224 D C 2.171 178.404 176.300 -0.111 0.000 0.986 224 D CA 1.303 55.217 54.000 -0.143 0.000 0.847 224 D CB -0.178 40.550 40.800 -0.122 0.000 0.942 224 D HN 0.519 nan 8.370 nan 0.000 0.467 225 Q N 0.203 119.928 119.800 -0.124 0.000 2.046 225 Q HA -0.082 4.258 4.340 0.000 0.000 0.200 225 Q C 2.395 178.303 176.000 -0.153 0.000 0.975 225 Q CA 0.658 56.393 55.803 -0.113 0.000 0.836 225 Q CB -0.032 28.649 28.738 -0.095 0.000 0.896 225 Q HN 0.301 nan 8.270 nan 0.000 0.428 226 L N 0.514 121.586 121.223 -0.253 0.000 2.141 226 L HA -0.144 4.196 4.340 0.000 0.000 0.209 226 L C 2.392 179.171 176.870 -0.151 0.000 1.094 226 L CA 0.539 55.251 54.840 -0.213 0.000 0.763 226 L CB -0.268 41.629 42.059 -0.270 0.000 0.908 226 L HN 0.292 nan 8.230 nan 0.000 0.437 227 L N -0.638 120.469 121.223 -0.192 0.000 2.275 227 L HA -0.185 4.155 4.340 0.000 0.000 0.215 227 L C 2.745 179.562 176.870 -0.089 0.000 1.119 227 L CA 0.769 55.492 54.840 -0.195 0.000 0.790 227 L CB -0.352 41.514 42.059 -0.321 0.000 0.919 227 L HN 0.085 nan 8.230 nan 0.000 0.443 228 K N -0.481 119.878 120.400 -0.068 0.000 2.116 228 K HA -0.072 4.248 4.320 0.000 0.000 0.203 228 K C 1.820 178.407 176.600 -0.021 0.000 1.052 228 K CA 0.856 57.124 56.287 -0.032 0.000 0.952 228 K CB -0.192 32.294 32.500 -0.024 0.000 0.729 228 K HN 0.497 nan 8.250 nan 0.000 0.446 229 E N 0.092 120.273 120.200 -0.032 0.000 2.204 229 E HA -0.109 4.241 4.350 0.000 0.000 0.194 229 E C 0.125 176.727 176.600 0.003 0.000 0.989 229 E CA 1.111 57.502 56.400 -0.015 0.000 0.824 229 E CB 0.169 29.855 29.700 -0.023 0.000 0.756 229 E HN 0.267 nan 8.360 nan 0.000 0.477 230 D N -0.623 119.779 120.400 0.003 0.000 2.491 230 D HA -0.043 4.598 4.640 0.000 0.000 0.232 230 D C -0.034 176.297 176.300 0.051 0.000 1.334 230 D CA -0.166 53.854 54.000 0.033 0.000 0.909 230 D CB 0.684 41.509 40.800 0.042 0.000 1.513 230 D HN -0.126 nan 8.370 nan 0.000 0.514 231 V N 4.165 124.123 119.914 0.073 0.000 3.186 231 V HA -0.035 4.085 4.120 0.000 0.000 0.270 231 V C 1.667 177.937 176.094 0.293 0.000 1.149 231 V CA 1.528 63.923 62.300 0.158 0.000 1.160 231 V CB -0.372 31.538 31.823 0.145 0.000 0.758 231 V HN 0.439 nan 8.190 nan 0.000 0.516 232 R N 0.205 120.812 120.500 0.180 0.000 2.334 232 R HA 0.121 4.461 4.340 0.000 0.000 0.216 232 R C 0.731 177.125 176.300 0.157 0.000 0.905 232 R CA -0.161 56.034 56.100 0.157 0.000 1.064 232 R CB -0.132 30.229 30.300 0.103 0.000 1.046 232 R HN 0.388 nan 8.270 nan 0.000 0.508 233 N N 1.809 120.605 118.700 0.160 0.000 2.406 233 N HA -0.074 4.666 4.740 0.000 0.000 0.269 233 N C 0.504 176.103 175.510 0.147 0.000 1.210 233 N CA 0.267 53.384 53.050 0.113 0.000 0.966 233 N CB 0.469 38.995 38.487 0.066 0.000 1.293 233 N HN 0.041 nan 8.380 nan 0.000 0.491 234 N N 1.876 120.639 118.700 0.105 0.000 2.205 234 N HA -0.126 4.615 4.740 0.000 0.000 0.186 234 N C 1.093 176.588 175.510 -0.025 0.000 1.015 234 N CA 1.386 54.485 53.050 0.082 0.000 0.862 234 N CB 0.234 38.731 38.487 0.016 0.000 0.986 234 N HN 0.380 nan 8.380 nan 0.000 0.429 235 S N -1.056 114.544 115.700 -0.167 0.000 2.382 235 S HA -0.060 4.410 4.470 0.000 0.000 0.228 235 S C 1.928 176.069 174.600 -0.765 0.000 1.027 235 S CA 0.956 58.836 58.200 -0.532 0.000 0.991 235 S CB -0.163 62.617 63.200 -0.701 0.000 0.823 235 S HN 0.192 nan 8.310 nan 0.000 0.469 236 V N -0.240 119.373 119.914 -0.501 0.000 2.453 236 V HA -0.105 4.015 4.120 0.000 0.000 0.247 236 V C 1.811 177.683 176.094 -0.370 0.000 1.048 236 V CA 1.159 63.164 62.300 -0.490 0.000 1.049 236 V CB -0.769 30.866 31.823 -0.313 0.000 0.672 236 V HN 0.564 nan 8.190 nan 0.000 0.457 237 W N 0.644 121.799 121.300 -0.240 0.000 2.388 237 W HA -0.138 4.522 4.660 0.000 0.000 0.294 237 W C 2.481 178.919 176.519 -0.133 0.000 1.212 237 W CA 1.668 58.884 57.345 -0.214 0.000 1.271 237 W CB -0.511 28.848 29.460 -0.170 0.000 1.126 237 W HN 0.303 nan 8.180 nan 0.000 0.535 238 N N 0.122 118.848 118.700 0.043 0.000 2.142 238 N HA -0.243 4.497 4.740 0.000 0.000 0.186 238 N C 1.748 177.299 175.510 0.069 0.000 1.023 238 N CA 1.652 54.728 53.050 0.044 0.000 0.852 238 N CB -0.301 38.123 38.487 -0.105 0.000 0.998 238 N HN 0.004 nan 8.380 nan 0.000 0.424 239 Q N 0.810 120.533 119.800 -0.128 0.000 2.124 239 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 239 Q C 2.080 178.199 176.000 0.199 0.000 0.977 239 Q CA 1.402 57.216 55.803 0.019 0.000 0.850 239 Q CB -0.241 28.411 28.738 -0.143 0.000 0.901 239 Q HN 0.329 nan 8.270 nan 0.000 0.429 240 R N -0.951 119.579 120.500 0.050 0.000 2.083 240 R HA -0.217 4.123 4.340 0.000 0.000 0.237 240 R C 2.371 178.820 176.300 0.248 0.000 1.137 240 R CA 1.745 57.867 56.100 0.037 0.000 0.951 240 R CB -0.551 29.613 30.300 -0.228 0.000 0.851 240 R HN 0.518 nan 8.270 nan 0.000 0.434 241 H N -0.337 118.937 119.070 0.340 0.000 2.421 241 H HA -0.176 4.380 4.556 0.000 0.000 0.298 241 H C 1.817 177.378 175.328 0.389 0.000 1.087 241 H CA 1.792 58.150 56.048 0.517 0.000 1.330 241 H CB -0.195 29.881 29.762 0.523 0.000 1.388 241 H HN 0.269 nan 8.280 nan 0.000 0.526 242 F N 1.097 121.227 119.950 0.299 0.000 2.075 242 F HA -0.178 4.349 4.527 0.000 0.000 0.297 242 F C 2.339 178.271 175.800 0.220 0.000 1.113 242 F CA 1.466 59.621 58.000 0.258 0.000 1.218 242 F CB -0.842 38.303 39.000 0.243 0.000 0.984 242 F HN -0.050 nan 8.300 nan 0.000 0.472 243 V N 1.233 121.220 119.914 0.122 0.000 2.237 243 V HA -0.329 3.791 4.120 0.000 0.000 0.245 243 V C 2.532 178.502 176.094 -0.207 0.000 1.046 243 V CA 2.347 64.658 62.300 0.018 0.000 1.007 243 V CB -0.706 31.213 31.823 0.160 0.000 0.638 243 V HN 0.402 nan 8.190 nan 0.000 0.445 244 I N 1.093 121.554 120.570 -0.182 0.000 2.127 244 I HA -0.250 3.920 4.170 0.000 0.000 0.241 244 I C 2.640 178.472 176.117 -0.475 0.000 1.075 244 I CA 2.049 63.128 61.300 -0.368 0.000 1.334 244 I CB -0.602 37.118 38.000 -0.467 0.000 1.040 244 I HN 0.503 nan 8.210 nan 0.000 0.405 245 S N 0.306 115.775 115.700 -0.385 0.000 2.500 245 S HA -0.096 4.374 4.470 0.000 0.000 0.239 245 S C 1.469 175.875 174.600 -0.323 0.000 0.989 245 S CA 0.930 58.960 58.200 -0.283 0.000 0.951 245 S CB -0.380 62.708 63.200 -0.187 0.000 0.759 245 S HN 0.436 nan 8.310 nan 0.000 0.523 246 N N 0.896 119.292 118.700 -0.506 0.000 2.236 246 N HA 0.130 4.871 4.740 0.000 0.000 0.196 246 N C 1.088 176.034 175.510 -0.939 0.000 1.114 246 N CA 1.060 53.660 53.050 -0.751 0.000 0.859 246 N CB 0.941 38.755 38.487 -1.122 0.000 0.982 246 N HN 0.815 nan 8.380 nan 0.000 0.493 247 T N -2.983 111.156 114.554 -0.691 0.000 3.257 247 T HA -0.005 4.345 4.350 0.000 0.000 0.176 247 T C 1.932 176.404 174.700 -0.378 0.000 0.892 247 T CA 0.916 62.669 62.100 -0.579 0.000 1.147 247 T CB -0.674 67.908 68.868 -0.476 0.000 1.840 247 T HN -0.000 nan 8.240 nan 0.000 0.375 248 T N -0.235 114.124 114.554 -0.325 0.000 2.857 248 T HA 0.406 4.756 4.350 0.000 0.000 0.266 248 T C 1.499 176.043 174.700 -0.259 0.000 1.048 248 T CA 1.094 63.038 62.100 -0.259 0.000 1.139 248 T CB -1.357 67.368 68.868 -0.239 0.000 0.874 248 T HN 1.775 nan 8.240 nan 0.000 0.455 249 G N 0.143 108.737 108.800 -0.344 0.000 2.756 249 G HA2 -0.137 3.823 3.960 0.000 0.000 0.678 249 G HA3 -0.137 3.823 3.960 0.000 0.000 0.678 249 G C -0.248 174.455 174.900 -0.328 0.000 1.349 249 G CA -0.175 44.763 45.100 -0.270 0.000 0.847 249 G HN 0.365 nan 8.290 nan 0.000 0.548 250 Y N 0.491 120.742 120.300 -0.082 0.000 2.467 250 Y HA 0.259 4.809 4.550 0.000 0.000 0.250 250 Y C 2.726 178.609 175.900 -0.028 0.000 1.155 250 Y CA 0.923 58.991 58.100 -0.055 0.000 1.249 250 Y CB 0.687 39.116 38.460 -0.051 0.000 1.146 250 Y HN 0.727 nan 8.280 nan 0.000 0.524 251 S N -1.307 114.446 115.700 0.087 0.000 2.481 251 S HA -0.113 4.357 4.470 0.000 0.000 0.231 251 S C 0.614 175.236 174.600 0.038 0.000 0.996 251 S CA 0.464 58.700 58.200 0.061 0.000 0.942 251 S CB -0.221 62.999 63.200 0.033 0.000 0.768 251 S HN 0.298 nan 8.310 nan 0.000 0.520 252 D N 1.863 122.269 120.400 0.010 0.000 2.352 252 D HA 0.200 4.840 4.640 0.000 0.000 0.245 252 D C 1.108 177.421 176.300 0.023 0.000 1.224 252 D CA -0.298 53.702 54.000 -0.000 0.000 0.879 252 D CB 0.465 41.244 40.800 -0.035 0.000 1.057 252 D HN 0.111 nan 8.370 nan 0.000 0.491 253 R N 2.909 123.432 120.500 0.039 0.000 2.174 253 R HA -0.240 4.100 4.340 0.000 0.000 0.253 253 R C 1.725 178.051 176.300 0.044 0.000 1.165 253 R CA 1.593 57.727 56.100 0.057 0.000 0.984 253 R CB -0.184 30.150 30.300 0.058 0.000 0.873 253 R HN 0.532 nan 8.270 nan 0.000 0.456 254 A N 0.347 123.181 122.820 0.022 0.000 1.930 254 A HA -0.075 4.245 4.320 0.000 0.000 0.217 254 A C 2.343 179.932 177.584 0.009 0.000 1.175 254 A CA 1.151 53.196 52.037 0.013 0.000 0.627 254 A CB -0.253 18.747 19.000 -0.001 0.000 0.815 254 A HN 0.113 nan 8.150 nan 0.000 0.443 255 V N -0.237 119.673 119.914 -0.007 0.000 2.307 255 V HA -0.198 3.922 4.120 0.000 0.000 0.245 255 V C 2.458 178.577 176.094 0.040 0.000 1.045 255 V CA 1.777 64.061 62.300 -0.026 0.000 1.024 255 V CB -0.844 30.916 31.823 -0.104 0.000 0.651 255 V HN 0.565 nan 8.190 nan 0.000 0.449 256 L N 0.515 121.787 121.223 0.082 0.000 2.013 256 L HA -0.226 4.114 4.340 0.000 0.000 0.212 256 L C 2.433 179.351 176.870 0.079 0.000 1.073 256 L CA 2.408 57.326 54.840 0.130 0.000 0.753 256 L CB -0.736 41.383 42.059 0.101 0.000 0.890 256 L HN 0.463 nan 8.230 nan 0.000 0.432 257 E N -0.813 119.421 120.200 0.058 0.000 2.077 257 E HA -0.278 4.072 4.350 0.000 0.000 0.193 257 E C 2.436 179.073 176.600 0.061 0.000 0.989 257 E CA 1.007 57.436 56.400 0.048 0.000 0.800 257 E CB -0.182 29.544 29.700 0.045 0.000 0.746 257 E HN 0.456 nan 8.360 nan 0.000 0.452 258 R N 0.333 120.870 120.500 0.061 0.000 2.091 258 R HA -0.170 4.170 4.340 0.000 0.000 0.238 258 R C 2.007 178.385 176.300 0.131 0.000 1.136 258 R CA 1.586 57.727 56.100 0.068 0.000 0.959 258 R CB -0.001 30.314 30.300 0.025 0.000 0.856 258 R HN 0.129 nan 8.270 nan 0.000 0.437 259 E N 0.142 120.440 120.200 0.163 0.000 2.047 259 E HA -0.121 4.229 4.350 0.000 0.000 0.191 259 E C 2.107 178.888 176.600 0.301 0.000 0.987 259 E CA 1.117 57.696 56.400 0.299 0.000 0.799 259 E CB -0.380 29.557 29.700 0.395 0.000 0.752 259 E HN 0.172 nan 8.360 nan 0.000 0.449 260 V N 1.439 121.444 119.914 0.151 0.000 2.392 260 V HA -0.264 3.856 4.120 0.000 0.000 0.249 260 V C 2.523 178.653 176.094 0.061 0.000 1.059 260 V CA 1.863 64.199 62.300 0.059 0.000 1.051 260 V CB -0.445 31.353 31.823 -0.042 0.000 0.658 260 V HN 0.199 nan 8.190 nan 0.000 0.455 261 Q N -0.607 119.245 119.800 0.086 0.000 2.079 261 Q HA -0.214 4.126 4.340 0.000 0.000 0.200 261 Q C 2.058 178.124 176.000 0.108 0.000 0.974 261 Q CA 1.972 57.816 55.803 0.068 0.000 0.840 261 Q CB -0.635 28.145 28.738 0.070 0.000 0.898 261 Q HN 0.722 nan 8.270 nan 0.000 0.430 262 Y N 0.293 120.627 120.300 0.057 0.000 2.165 262 Y HA -0.223 4.327 4.550 0.000 0.000 0.286 262 Y C 2.014 177.979 175.900 0.108 0.000 1.155 262 Y CA 2.273 60.415 58.100 0.070 0.000 1.164 262 Y CB -0.523 37.986 38.460 0.082 0.000 0.978 262 Y HN 0.143 nan 8.280 nan 0.000 0.513 263 T N 1.182 115.837 114.554 0.168 0.000 2.737 263 T HA -0.167 4.183 4.350 0.000 0.000 0.265 263 T C 2.047 176.658 174.700 -0.148 0.000 1.038 263 T CA 1.712 63.864 62.100 0.087 0.000 1.144 263 T CB -0.588 68.415 68.868 0.225 0.000 0.866 263 T HN 0.316 nan 8.240 nan 0.000 0.434 264 L N 0.927 122.060 121.223 -0.150 0.000 2.127 264 L HA -0.114 4.226 4.340 0.000 0.000 0.211 264 L C 2.849 179.621 176.870 -0.164 0.000 1.089 264 L CA 1.033 55.745 54.840 -0.213 0.000 0.757 264 L CB -0.511 41.451 42.059 -0.162 0.000 0.899 264 L HN 0.184 nan 8.230 nan 0.000 0.434 265 E N -0.339 119.780 120.200 -0.136 0.000 2.077 265 E HA -0.191 4.159 4.350 0.000 0.000 0.193 265 E C 2.246 178.762 176.600 -0.140 0.000 0.989 265 E CA 1.162 57.489 56.400 -0.121 0.000 0.800 265 E CB -0.208 29.422 29.700 -0.116 0.000 0.746 265 E HN 0.391 nan 8.360 nan 0.000 0.452 266 M N 0.194 119.667 119.600 -0.212 0.000 2.175 266 M HA -0.030 4.450 4.480 0.000 0.000 0.264 266 M C 2.455 178.701 176.300 -0.091 0.000 1.063 266 M CA 0.930 56.146 55.300 -0.140 0.000 1.119 266 M CB -0.841 31.718 32.600 -0.068 0.000 1.377 266 M HN 0.068 nan 8.290 nan 0.000 0.415 267 I N 0.571 121.034 120.570 -0.178 0.000 2.286 267 I HA -0.276 3.894 4.170 0.000 0.000 0.248 267 I C 2.862 178.989 176.117 0.017 0.000 1.115 267 I CA 1.662 62.848 61.300 -0.190 0.000 1.392 267 I CB -0.706 36.998 38.000 -0.495 0.000 1.065 267 I HN 0.347 nan 8.210 nan 0.000 0.418 268 K N 0.733 121.149 120.400 0.026 0.000 2.148 268 K HA -0.128 4.192 4.320 0.000 0.000 0.204 268 K C 1.837 178.527 176.600 0.150 0.000 1.050 268 K CA 1.231 57.623 56.287 0.175 0.000 0.942 268 K CB -0.955 31.587 32.500 0.070 0.000 0.724 268 K HN 0.148 nan 8.250 nan 0.000 0.446 269 L N -0.383 120.875 121.223 0.059 0.000 2.109 269 L HA 0.068 4.408 4.340 0.000 0.000 0.207 269 L C 0.536 177.433 176.870 0.046 0.000 1.086 269 L CA 1.096 55.962 54.840 0.042 0.000 0.760 269 L CB 0.476 42.544 42.059 0.016 0.000 0.910 269 L HN 0.163 nan 8.230 nan 0.000 0.437 270 V N 0.688 120.638 119.914 0.061 0.000 2.558 270 V HA 0.200 4.320 4.120 0.000 0.000 0.261 270 V C -1.574 174.604 176.094 0.139 0.000 0.958 270 V CA -0.778 61.574 62.300 0.087 0.000 0.852 270 V CB 1.316 33.192 31.823 0.088 0.000 1.067 270 V HN 0.041 nan 8.190 nan 0.000 0.468 271 P HA -0.177 nan 4.420 nan 0.000 0.218 271 P C 0.526 178.100 177.300 0.457 0.000 1.146 271 P CA 1.225 64.516 63.100 0.317 0.000 0.813 271 P CB 0.303 32.148 31.700 0.241 0.000 0.778 272 H N 0.305 119.536 119.070 0.268 0.000 2.726 272 H HA 0.379 4.935 4.556 0.000 0.000 0.244 272 H C -0.547 174.971 175.328 0.316 0.000 1.669 272 H CA -0.501 55.754 56.048 0.345 0.000 1.293 272 H CB -1.033 28.850 29.762 0.202 0.000 1.640 272 H HN -0.109 nan 8.280 nan 0.000 0.553 273 N N 2.520 121.322 118.700 0.170 0.000 2.607 273 N HA 0.006 4.746 4.740 0.000 0.000 0.271 273 N C 0.617 175.945 175.510 -0.303 0.000 1.142 273 N CA -0.375 52.648 53.050 -0.044 0.000 0.810 273 N CB 0.904 39.382 38.487 -0.016 0.000 1.306 273 N HN 0.664 nan 8.380 nan 0.000 0.536 274 E N 1.449 121.235 120.200 -0.690 0.000 2.130 274 E HA -0.171 4.179 4.350 0.000 0.000 0.196 274 E C 0.700 177.027 176.600 -0.455 0.000 0.998 274 E CA 1.439 57.297 56.400 -0.903 0.000 0.806 274 E CB 0.317 29.575 29.700 -0.737 0.000 0.738 274 E HN 0.602 nan 8.360 nan 0.000 0.459 275 S N 0.332 115.788 115.700 -0.407 0.000 2.359 275 S HA -0.214 4.256 4.470 0.000 0.000 0.224 275 S C 2.034 176.091 174.600 -0.905 0.000 1.035 275 S CA 1.161 59.054 58.200 -0.512 0.000 1.018 275 S CB -0.325 62.610 63.200 -0.442 0.000 0.876 275 S HN 0.498 nan 8.310 nan 0.000 0.448 276 A N 0.521 122.686 122.820 -1.091 0.000 1.877 276 A HA -0.119 4.201 4.320 0.000 0.000 0.216 276 A C 1.869 179.041 177.584 -0.687 0.000 1.186 276 A CA 1.384 52.623 52.037 -1.331 0.000 0.620 276 A CB -1.095 17.367 19.000 -0.897 0.000 0.822 276 A HN 0.667 nan 8.150 nan 0.000 0.443 277 W N 0.371 121.434 121.300 -0.394 0.000 2.363 277 W HA -0.119 4.541 4.660 0.000 0.000 0.296 277 W C 2.114 178.566 176.519 -0.113 0.000 1.212 277 W CA 1.140 58.389 57.345 -0.160 0.000 1.260 277 W CB -0.302 29.090 29.460 -0.114 0.000 1.131 277 W HN 0.319 nan 8.180 nan 0.000 0.530 278 N N -0.835 117.858 118.700 -0.011 0.000 2.166 278 N HA -0.227 4.513 4.740 0.000 0.000 0.186 278 N C 1.374 176.872 175.510 -0.021 0.000 1.019 278 N CA 1.395 54.426 53.050 -0.033 0.000 0.856 278 N CB -1.048 37.386 38.487 -0.089 0.000 0.993 278 N HN 0.217 nan 8.380 nan 0.000 0.426 279 Y N 1.272 121.460 120.300 -0.186 0.000 2.133 279 Y HA -0.107 4.443 4.550 0.000 0.000 0.287 279 Y C 2.225 178.107 175.900 -0.030 0.000 1.134 279 Y CA 0.970 59.024 58.100 -0.075 0.000 1.133 279 Y CB -0.669 37.778 38.460 -0.023 0.000 0.987 279 Y HN -0.014 nan 8.280 nan 0.000 0.502 280 L N 1.294 122.502 121.223 -0.025 0.000 1.990 280 L HA -0.237 4.103 4.340 0.000 0.000 0.213 280 L C 2.439 179.342 176.870 0.054 0.000 1.072 280 L CA 2.398 57.226 54.840 -0.020 0.000 0.755 280 L CB -1.010 41.052 42.059 0.005 0.000 0.889 280 L HN 0.287 nan 8.230 nan 0.000 0.432 281 K N -1.098 119.386 120.400 0.140 0.000 2.148 281 K HA -0.096 4.224 4.320 0.000 0.000 0.204 281 K C 1.975 178.484 176.600 -0.152 0.000 1.050 281 K CA 1.104 57.348 56.287 -0.072 0.000 0.942 281 K CB -0.493 31.841 32.500 -0.278 0.000 0.724 281 K HN 0.523 nan 8.250 nan 0.000 0.446 282 G N 2.198 110.895 108.800 -0.172 0.000 2.446 282 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 282 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 282 G C 1.461 176.192 174.900 -0.282 0.000 1.168 282 G CA 1.102 46.069 45.100 -0.220 0.000 0.771 282 G HN 0.525 nan 8.290 nan 0.000 0.551 283 I N -2.234 118.087 120.570 -0.415 0.000 3.291 283 I HA 0.296 4.466 4.170 0.000 0.000 0.279 283 I C 1.777 177.706 176.117 -0.313 0.000 1.294 283 I CA 0.653 61.643 61.300 -0.517 0.000 1.428 283 I CB -0.014 37.494 38.000 -0.819 0.000 1.070 283 I HN 0.108 nan 8.210 nan 0.000 0.478 284 L N 0.516 121.615 121.223 -0.207 0.000 2.685 284 L HA 0.089 4.429 4.340 0.000 0.000 0.235 284 L C 2.624 179.473 176.870 -0.034 0.000 1.070 284 L CA 0.326 55.089 54.840 -0.128 0.000 0.888 284 L CB -0.243 41.732 42.059 -0.139 0.000 1.203 284 L HN 0.239 nan 8.230 nan 0.000 0.499 285 Q N 0.301 120.057 119.800 -0.075 0.000 2.152 285 Q HA -0.262 4.078 4.340 0.000 0.000 0.206 285 Q C 0.913 176.905 176.000 -0.013 0.000 0.985 285 Q CA 2.180 57.949 55.803 -0.057 0.000 0.863 285 Q CB -0.320 28.358 28.738 -0.101 0.000 0.904 285 Q HN 0.332 nan 8.270 nan 0.000 0.422 286 D N 0.280 120.671 120.400 -0.015 0.000 2.277 286 D HA -0.042 4.598 4.640 0.000 0.000 0.208 286 D C 1.892 178.216 176.300 0.041 0.000 0.962 286 D CA 0.609 54.614 54.000 0.009 0.000 0.865 286 D CB 0.059 40.859 40.800 0.001 0.000 0.939 286 D HN 0.352 nan 8.370 nan 0.000 0.510 287 R N 0.223 120.767 120.500 0.073 0.000 2.153 287 R HA 0.201 4.541 4.340 0.000 0.000 0.218 287 R C 0.940 177.322 176.300 0.136 0.000 1.072 287 R CA 0.801 56.979 56.100 0.129 0.000 0.990 287 R CB -0.079 30.362 30.300 0.235 0.000 0.889 287 R HN 0.075 nan 8.270 nan 0.000 0.452 288 G N 1.317 110.205 108.800 0.147 0.000 3.152 288 G HA2 -0.103 3.857 3.960 0.000 0.000 0.666 288 G HA3 -0.103 3.857 3.960 0.000 0.000 0.666 288 G C 0.273 175.297 174.900 0.207 0.000 1.205 288 G CA -0.668 44.502 45.100 0.117 0.000 1.178 288 G HN 0.093 nan 8.290 nan 0.000 0.510 289 L N 1.478 122.807 121.223 0.176 0.000 2.127 289 L HA -0.148 4.192 4.340 0.000 0.000 0.211 289 L C 3.064 180.074 176.870 0.234 0.000 1.089 289 L CA 2.181 57.171 54.840 0.250 0.000 0.757 289 L CB -0.430 41.716 42.059 0.144 0.000 0.899 289 L HN 0.832 nan 8.230 nan 0.000 0.434 290 S N -0.456 115.317 115.700 0.122 0.000 2.481 290 S HA -0.127 4.343 4.470 0.000 0.000 0.231 290 S C 1.865 176.469 174.600 0.008 0.000 0.996 290 S CA 0.396 58.641 58.200 0.075 0.000 0.942 290 S CB -0.307 62.925 63.200 0.053 0.000 0.768 290 S HN 0.409 nan 8.310 nan 0.000 0.520 291 R N -0.185 120.267 120.500 -0.080 0.000 2.323 291 R HA 0.125 4.465 4.340 0.000 0.000 0.198 291 R C -0.487 175.460 176.300 -0.589 0.000 0.988 291 R CA 0.448 56.349 56.100 -0.331 0.000 1.041 291 R CB -0.121 29.914 30.300 -0.442 0.000 0.926 291 R HN 0.518 nan 8.270 nan 0.000 0.476 292 Y N 0.492 120.814 120.300 0.037 0.000 2.836 292 Y HA 0.222 4.772 4.550 0.000 0.000 0.359 292 Y C -1.499 174.415 175.900 0.025 0.000 1.060 292 Y CA -2.738 55.380 58.100 0.032 0.000 1.161 292 Y CB 0.779 39.263 38.460 0.039 0.000 1.225 292 Y HN -0.029 nan 8.280 nan 0.000 0.621 293 P HA -0.230 nan 4.420 nan 0.000 0.216 293 P C 0.756 178.093 177.300 0.062 0.000 1.154 293 P CA 1.635 64.769 63.100 0.058 0.000 0.865 293 P CB 0.616 32.332 31.700 0.026 0.000 0.789 294 N N -0.533 118.210 118.700 0.071 0.000 2.309 294 N HA -0.081 4.659 4.740 0.000 0.000 0.182 294 N C 1.772 177.302 175.510 0.034 0.000 1.018 294 N CA 0.412 53.491 53.050 0.048 0.000 0.876 294 N CB -1.058 37.458 38.487 0.048 0.000 0.972 294 N HN 0.116 nan 8.380 nan 0.000 0.434 295 L N 0.603 121.861 121.223 0.059 0.000 2.005 295 L HA -0.023 4.317 4.340 0.000 0.000 0.207 295 L C 1.974 178.827 176.870 -0.028 0.000 1.072 295 L CA 1.216 56.057 54.840 0.001 0.000 0.744 295 L CB -0.994 41.080 42.059 0.024 0.000 0.895 295 L HN 0.091 nan 8.230 nan 0.000 0.433 296 L N 0.044 121.275 121.223 0.012 0.000 2.043 296 L HA -0.282 4.058 4.340 0.000 0.000 0.212 296 L C 2.058 178.922 176.870 -0.011 0.000 1.075 296 L CA 2.260 57.094 54.840 -0.010 0.000 0.752 296 L CB -1.179 40.893 42.059 0.021 0.000 0.891 296 L HN 0.445 nan 8.230 nan 0.000 0.432 297 N N -1.206 117.498 118.700 0.007 0.000 2.171 297 N HA -0.178 4.562 4.740 0.000 0.000 0.184 297 N C 1.813 177.316 175.510 -0.012 0.000 1.021 297 N CA 1.098 54.151 53.050 0.006 0.000 0.854 297 N CB -0.195 38.300 38.487 0.014 0.000 0.994 297 N HN 0.497 nan 8.380 nan 0.000 0.426 298 Q N 0.408 120.193 119.800 -0.024 0.000 2.181 298 Q HA -0.073 4.267 4.340 0.000 0.000 0.205 298 Q C 1.663 177.633 176.000 -0.050 0.000 0.980 298 Q CA 1.004 56.782 55.803 -0.042 0.000 0.862 298 Q CB 0.070 28.776 28.738 -0.053 0.000 0.905 298 Q HN 0.414 nan 8.270 nan 0.000 0.429 299 L N -0.313 120.877 121.223 -0.054 0.000 2.095 299 L HA -0.135 4.205 4.340 0.000 0.000 0.204 299 L C 2.204 179.065 176.870 -0.015 0.000 1.080 299 L CA 0.606 55.424 54.840 -0.037 0.000 0.759 299 L CB -0.304 41.706 42.059 -0.081 0.000 0.914 299 L HN 0.292 nan 8.230 nan 0.000 0.439 300 L N -0.253 120.960 121.223 -0.016 0.000 2.191 300 L HA -0.225 4.115 4.340 0.000 0.000 0.212 300 L C 1.975 178.845 176.870 0.001 0.000 1.103 300 L CA 0.908 55.749 54.840 0.001 0.000 0.769 300 L CB -0.511 41.560 42.059 0.019 0.000 0.908 300 L HN 0.309 nan 8.230 nan 0.000 0.438 301 D N -0.234 120.160 120.400 -0.010 0.000 2.234 301 D HA -0.068 4.572 4.640 0.000 0.000 0.205 301 D C 2.339 178.625 176.300 -0.024 0.000 0.962 301 D CA 0.893 54.883 54.000 -0.016 0.000 0.855 301 D CB 0.169 40.952 40.800 -0.028 0.000 0.951 301 D HN 0.333 nan 8.370 nan 0.000 0.500 302 L N 0.410 121.619 121.223 -0.023 0.000 2.179 302 L HA -0.080 4.260 4.340 0.000 0.000 0.208 302 L C 2.550 179.453 176.870 0.056 0.000 1.096 302 L CA 0.501 55.330 54.840 -0.018 0.000 0.779 302 L CB -0.258 41.809 42.059 0.013 0.000 0.922 302 L HN -0.025 nan 8.230 nan 0.000 0.443 303 Q N 0.325 120.148 119.800 0.039 0.000 2.156 303 Q HA -0.251 4.089 4.340 0.000 0.000 0.211 303 Q C -0.422 175.603 176.000 0.041 0.000 0.995 303 Q CA 2.300 58.122 55.803 0.032 0.000 0.877 303 Q CB -0.768 27.974 28.738 0.007 0.000 0.920 303 Q HN 0.336 nan 8.270 nan 0.000 0.416 304 P HA -0.215 nan 4.420 nan 0.000 0.213 304 P C 1.356 178.695 177.300 0.065 0.000 1.176 304 P CA 2.498 65.622 63.100 0.041 0.000 0.919 304 P CB -0.103 31.617 31.700 0.034 0.000 0.791 305 S N -2.730 113.042 115.700 0.121 0.000 2.433 305 S HA -0.027 4.443 4.470 0.000 0.000 0.216 305 S C 1.418 176.134 174.600 0.192 0.000 1.031 305 S CA 0.210 58.507 58.200 0.163 0.000 0.931 305 S CB -1.533 61.810 63.200 0.240 0.000 0.875 305 S HN 0.108 nan 8.310 nan 0.000 0.553 306 H N 2.415 121.514 119.070 0.049 0.000 2.832 306 H HA 0.510 5.066 4.556 0.000 0.000 0.297 306 H C 0.521 175.904 175.328 0.093 0.000 1.103 306 H CA -0.104 55.994 56.048 0.083 0.000 1.201 306 H CB -1.035 28.790 29.762 0.104 0.000 1.291 306 H HN 0.353 nan 8.280 nan 0.000 0.614 307 S N 0.964 116.745 115.700 0.135 0.000 2.584 307 S HA 0.437 4.907 4.470 0.000 0.000 0.270 307 S C 0.252 174.873 174.600 0.034 0.000 1.346 307 S CA 0.028 58.261 58.200 0.055 0.000 1.018 307 S CB 0.329 63.533 63.200 0.007 0.000 0.899 307 S HN 0.596 nan 8.310 nan 0.000 0.542 308 S N 2.416 118.081 115.700 -0.058 0.000 2.597 308 S HA 0.433 4.904 4.470 0.000 0.000 0.274 308 S C -2.675 171.741 174.600 -0.306 0.000 1.132 308 S CA -0.919 57.216 58.200 -0.109 0.000 0.835 308 S CB 1.338 64.532 63.200 -0.010 0.000 1.092 308 S HN 0.472 nan 8.310 nan 0.000 0.457 309 P HA -0.099 nan 4.420 nan 0.000 0.222 309 P C 0.941 177.955 177.300 -0.477 0.000 1.147 309 P CA 1.193 64.030 63.100 -0.438 0.000 0.790 309 P CB -0.288 31.172 31.700 -0.401 0.000 0.780 310 Y N -0.287 119.765 120.300 -0.413 0.000 2.200 310 Y HA -0.095 4.455 4.550 0.000 0.000 0.290 310 Y C 2.825 178.155 175.900 -0.949 0.000 1.137 310 Y CA 0.187 57.892 58.100 -0.659 0.000 1.163 310 Y CB -0.891 36.984 38.460 -0.975 0.000 0.988 310 Y HN -0.134 nan 8.280 nan 0.000 0.518 311 L N -0.131 120.512 121.223 -0.967 0.000 2.005 311 L HA -0.216 4.124 4.340 0.000 0.000 0.207 311 L C 2.117 178.770 176.870 -0.361 0.000 1.072 311 L CA 1.141 55.465 54.840 -0.860 0.000 0.744 311 L CB -0.361 41.413 42.059 -0.475 0.000 0.895 311 L HN 0.178 nan 8.230 nan 0.000 0.433 312 I N 0.741 121.129 120.570 -0.304 0.000 2.194 312 I HA -0.296 3.874 4.170 0.000 0.000 0.246 312 I C 2.888 178.863 176.117 -0.237 0.000 1.093 312 I CA 1.655 62.809 61.300 -0.244 0.000 1.355 312 I CB -2.005 35.820 38.000 -0.292 0.000 1.046 312 I HN 0.352 nan 8.210 nan 0.000 0.413 313 A N 0.293 122.961 122.820 -0.253 0.000 1.933 313 A HA -0.235 4.085 4.320 0.000 0.000 0.218 313 A C 2.374 179.950 177.584 -0.012 0.000 1.175 313 A CA 1.265 53.214 52.037 -0.146 0.000 0.628 313 A CB -1.081 17.950 19.000 0.051 0.000 0.814 313 A HN 0.386 nan 8.150 nan 0.000 0.444 314 F N 0.361 120.219 119.950 -0.153 0.000 2.134 314 F HA -0.157 4.370 4.527 0.000 0.000 0.299 314 F C 2.017 177.742 175.800 -0.125 0.000 1.097 314 F CA 1.510 59.466 58.000 -0.073 0.000 1.264 314 F CB -0.078 38.914 39.000 -0.013 0.000 1.001 314 F HN 0.143 nan 8.300 nan 0.000 0.479 315 L N -0.699 120.579 121.223 0.091 0.000 2.042 315 L HA -0.255 4.085 4.340 0.000 0.000 0.210 315 L C 2.309 179.015 176.870 -0.273 0.000 1.076 315 L CA 0.980 55.713 54.840 -0.179 0.000 0.749 315 L CB -0.926 41.010 42.059 -0.206 0.000 0.893 315 L HN 0.007 nan 8.230 nan 0.000 0.432 316 V N -0.189 119.669 119.914 -0.093 0.000 2.332 316 V HA -0.309 3.811 4.120 0.000 0.000 0.248 316 V C 2.117 178.218 176.094 0.012 0.000 1.055 316 V CA 1.956 64.261 62.300 0.007 0.000 1.038 316 V CB -0.557 31.258 31.823 -0.014 0.000 0.651 316 V HN 0.453 nan 8.190 nan 0.000 0.450 317 D N -0.192 120.193 120.400 -0.025 0.000 2.144 317 D HA -0.082 4.558 4.640 0.000 0.000 0.200 317 D C 2.111 178.385 176.300 -0.044 0.000 0.978 317 D CA 1.165 55.138 54.000 -0.047 0.000 0.833 317 D CB -0.106 40.604 40.800 -0.149 0.000 0.961 317 D HN 0.394 nan 8.370 nan 0.000 0.470 318 I N 0.109 120.645 120.570 -0.057 0.000 2.142 318 I HA -0.302 3.868 4.170 0.000 0.000 0.240 318 I C 2.264 178.374 176.117 -0.012 0.000 1.078 318 I CA 1.114 62.395 61.300 -0.033 0.000 1.343 318 I CB -0.380 37.571 38.000 -0.081 0.000 1.046 318 I HN 0.056 nan 8.210 nan 0.000 0.405 319 Y N 0.624 120.939 120.300 0.025 0.000 2.165 319 Y HA -0.316 4.234 4.550 0.000 0.000 0.286 319 Y C 2.713 178.578 175.900 -0.057 0.000 1.155 319 Y CA 1.284 59.372 58.100 -0.019 0.000 1.164 319 Y CB -0.220 38.218 38.460 -0.036 0.000 0.978 319 Y HN 0.251 nan 8.280 nan 0.000 0.513 320 E N 0.411 120.665 120.200 0.090 0.000 2.150 320 E HA -0.251 4.099 4.350 0.000 0.000 0.193 320 E C 1.583 178.186 176.600 0.005 0.000 0.985 320 E CA 1.268 57.664 56.400 -0.007 0.000 0.814 320 E CB -0.077 29.621 29.700 -0.003 0.000 0.752 320 E HN 0.359 nan 8.360 nan 0.000 0.466 321 D N -0.137 120.282 120.400 0.031 0.000 2.144 321 D HA -0.143 4.497 4.640 0.000 0.000 0.200 321 D C 1.956 178.284 176.300 0.046 0.000 0.978 321 D CA 1.073 55.096 54.000 0.038 0.000 0.833 321 D CB 0.042 40.867 40.800 0.042 0.000 0.961 321 D HN 0.212 nan 8.370 nan 0.000 0.470 322 M N -0.460 119.175 119.600 0.059 0.000 2.059 322 M HA -0.136 4.345 4.480 0.000 0.000 0.259 322 M C 2.326 178.647 176.300 0.036 0.000 1.072 322 M CA 1.129 56.465 55.300 0.059 0.000 1.117 322 M CB -0.320 32.339 32.600 0.098 0.000 1.320 322 M HN 0.079 nan 8.290 nan 0.000 0.408 323 L N -0.415 120.801 121.223 -0.011 0.000 2.081 323 L HA -0.242 4.098 4.340 0.000 0.000 0.212 323 L C 2.277 179.220 176.870 0.121 0.000 1.080 323 L CA 1.231 56.043 54.840 -0.047 0.000 0.754 323 L CB -0.722 41.052 42.059 -0.474 0.000 0.893 323 L HN 0.313 nan 8.230 nan 0.000 0.433 324 E N 0.266 120.532 120.200 0.111 0.000 2.150 324 E HA -0.106 4.244 4.350 0.000 0.000 0.193 324 E C 0.746 177.398 176.600 0.087 0.000 0.985 324 E CA 0.687 57.171 56.400 0.141 0.000 0.814 324 E CB 0.162 29.919 29.700 0.095 0.000 0.752 324 E HN 0.354 nan 8.360 nan 0.000 0.466 325 N N 0.822 119.560 118.700 0.063 0.000 2.671 325 N HA 0.051 4.791 4.740 0.000 0.000 0.303 325 N C -0.774 174.760 175.510 0.038 0.000 1.351 325 N CA 0.696 53.772 53.050 0.043 0.000 0.991 325 N CB 0.536 39.041 38.487 0.030 0.000 1.307 325 N HN 0.190 nan 8.380 nan 0.000 0.512 326 Q N -0.507 119.322 119.800 0.049 0.000 2.402 326 Q HA -0.206 4.134 4.340 0.000 0.000 0.370 326 Q C 0.811 176.828 176.000 0.029 0.000 1.334 326 Q CA 1.053 56.880 55.803 0.040 0.000 1.151 326 Q CB -2.900 25.854 28.738 0.027 0.000 1.324 326 Q HN 0.718 nan 8.270 nan 0.000 0.332 327 C N -0.295 119.023 119.300 0.031 0.000 2.470 327 C HA 0.833 5.293 4.460 0.000 0.000 0.350 327 C C 0.150 175.148 174.990 0.014 0.000 1.341 327 C CA -0.890 58.141 59.018 0.022 0.000 2.440 327 C CB 1.268 29.023 27.740 0.026 0.000 2.295 327 C HN 0.737 nan 8.230 nan 0.000 0.645 328 D N 0.564 120.969 120.400 0.009 0.000 2.210 328 D HA 0.418 5.058 4.640 0.000 0.000 0.249 328 D C 0.759 177.057 176.300 -0.004 0.000 1.062 328 D CA 1.663 55.664 54.000 0.003 0.000 0.891 328 D CB 0.647 41.449 40.800 0.002 0.000 1.186 328 D HN 1.228 nan 8.370 nan 0.000 0.432 329 N N 1.401 120.096 118.700 -0.009 0.000 2.783 329 N HA -0.267 4.473 4.740 0.000 0.000 0.247 329 N C 1.144 176.637 175.510 -0.028 0.000 1.089 329 N CA 1.367 54.405 53.050 -0.019 0.000 0.690 329 N CB -2.268 36.204 38.487 -0.025 0.000 0.991 329 N HN 0.552 nan 8.380 nan 0.000 0.552 330 K N -0.167 120.224 120.400 -0.015 0.000 2.034 330 K HA -0.289 4.031 4.320 0.000 0.000 0.214 330 K C 1.944 178.525 176.600 -0.031 0.000 1.051 330 K CA 2.324 58.603 56.287 -0.013 0.000 0.931 330 K CB -0.110 32.400 32.500 0.018 0.000 0.715 330 K HN 0.618 nan 8.250 nan 0.000 0.446 331 E N 0.920 121.106 120.200 -0.023 0.000 2.160 331 E HA -0.209 4.141 4.350 0.000 0.000 0.195 331 E C 1.445 178.009 176.600 -0.060 0.000 0.991 331 E CA 1.918 58.299 56.400 -0.031 0.000 0.810 331 E CB -0.230 29.457 29.700 -0.021 0.000 0.742 331 E HN 0.449 nan 8.360 nan 0.000 0.466 332 D N -1.064 119.296 120.400 -0.068 0.000 2.149 332 D HA -0.113 4.527 4.640 0.000 0.000 0.201 332 D C 1.703 177.908 176.300 -0.158 0.000 0.972 332 D CA 0.986 54.930 54.000 -0.094 0.000 0.835 332 D CB 0.037 40.791 40.800 -0.078 0.000 0.966 332 D HN 0.148 nan 8.370 nan 0.000 0.476 333 I N 0.608 121.078 120.570 -0.167 0.000 2.163 333 I HA -0.143 4.027 4.170 0.000 0.000 0.240 333 I C 2.396 178.344 176.117 -0.283 0.000 1.081 333 I CA 0.618 61.754 61.300 -0.273 0.000 1.353 333 I CB -1.268 36.634 38.000 -0.162 0.000 1.054 333 I HN 0.237 nan 8.210 nan 0.000 0.407 334 L N 1.722 122.841 121.223 -0.174 0.000 2.089 334 L HA -0.248 4.092 4.340 0.000 0.000 0.213 334 L C 2.030 178.819 176.870 -0.135 0.000 1.079 334 L CA 1.975 56.728 54.840 -0.143 0.000 0.758 334 L CB -0.881 41.128 42.059 -0.084 0.000 0.891 334 L HN 0.245 nan 8.230 nan 0.000 0.433 335 N N -0.217 118.401 118.700 -0.137 0.000 2.270 335 N HA -0.126 4.614 4.740 0.000 0.000 0.181 335 N C 1.746 177.164 175.510 -0.154 0.000 1.016 335 N CA 1.191 54.170 53.050 -0.117 0.000 0.870 335 N CB -0.172 38.258 38.487 -0.094 0.000 0.979 335 N HN 0.463 nan 8.380 nan 0.000 0.431 336 K N 0.776 121.019 120.400 -0.262 0.000 2.097 336 K HA 0.001 4.321 4.320 0.000 0.000 0.206 336 K C 1.984 178.452 176.600 -0.219 0.000 1.049 336 K CA 1.166 57.251 56.287 -0.337 0.000 0.933 336 K CB -0.038 32.013 32.500 -0.748 0.000 0.717 336 K HN 0.120 nan 8.250 nan 0.000 0.442 337 A N 1.493 124.194 122.820 -0.198 0.000 1.832 337 A HA -0.115 4.205 4.320 0.000 0.000 0.214 337 A C 2.102 179.673 177.584 -0.023 0.000 1.200 337 A CA 1.107 53.149 52.037 0.008 0.000 0.610 337 A CB -0.805 18.200 19.000 0.008 0.000 0.842 337 A HN 0.147 nan 8.150 nan 0.000 0.444 338 L N -0.630 120.562 121.223 -0.052 0.000 2.089 338 L HA -0.281 4.059 4.340 0.000 0.000 0.213 338 L C 2.630 179.474 176.870 -0.044 0.000 1.079 338 L CA 2.032 56.847 54.840 -0.041 0.000 0.758 338 L CB -0.586 41.447 42.059 -0.043 0.000 0.891 338 L HN 0.618 nan 8.230 nan 0.000 0.433 339 E N 0.445 120.613 120.200 -0.054 0.000 2.110 339 E HA -0.201 4.149 4.350 0.000 0.000 0.193 339 E C 2.330 178.896 176.600 -0.057 0.000 0.988 339 E CA 0.934 57.304 56.400 -0.051 0.000 0.804 339 E CB 0.012 29.679 29.700 -0.054 0.000 0.745 339 E HN 0.436 nan 8.360 nan 0.000 0.458 340 L N -0.193 120.997 121.223 -0.055 0.000 2.072 340 L HA -0.187 4.153 4.340 0.000 0.000 0.205 340 L C 2.658 179.419 176.870 -0.181 0.000 1.079 340 L CA 0.664 55.445 54.840 -0.099 0.000 0.752 340 L CB -0.369 41.654 42.059 -0.060 0.000 0.906 340 L HN 0.372 nan 8.230 nan 0.000 0.436 341 C N 0.041 119.256 119.300 -0.143 0.000 2.398 341 C HA -0.217 4.243 4.460 0.000 0.000 0.276 341 C C 2.812 177.744 174.990 -0.098 0.000 1.222 341 C CA 1.272 60.207 59.018 -0.137 0.000 1.746 341 C CB -0.608 27.132 27.740 0.000 0.000 2.039 341 C HN 0.508 nan 8.230 nan 0.000 0.470 342 E N 0.721 120.887 120.200 -0.057 0.000 2.106 342 E HA -0.097 4.253 4.350 0.000 0.000 0.192 342 E C 1.843 178.407 176.600 -0.059 0.000 0.984 342 E CA 1.134 57.515 56.400 -0.032 0.000 0.806 342 E CB -0.376 29.311 29.700 -0.022 0.000 0.750 342 E HN 0.617 nan 8.360 nan 0.000 0.458 343 I N -0.007 120.505 120.570 -0.096 0.000 2.286 343 I HA -0.287 3.884 4.170 0.000 0.000 0.248 343 I C 2.181 178.212 176.117 -0.143 0.000 1.115 343 I CA 0.800 62.037 61.300 -0.105 0.000 1.392 343 I CB -0.258 37.674 38.000 -0.114 0.000 1.065 343 I HN 0.151 nan 8.210 nan 0.000 0.418 344 L N 0.529 121.600 121.223 -0.253 0.000 1.976 344 L HA -0.195 4.145 4.340 0.000 0.000 0.209 344 L C 2.886 179.695 176.870 -0.102 0.000 1.071 344 L CA 1.551 56.179 54.840 -0.354 0.000 0.746 344 L CB -0.712 40.749 42.059 -0.997 0.000 0.890 344 L HN 0.216 nan 8.230 nan 0.000 0.432 345 A N -0.334 122.489 122.820 0.005 0.000 1.940 345 A HA -0.228 4.092 4.320 0.000 0.000 0.219 345 A C 2.327 179.954 177.584 0.072 0.000 1.176 345 A CA 1.825 53.946 52.037 0.140 0.000 0.631 345 A CB -0.338 18.759 19.000 0.161 0.000 0.814 345 A HN 0.335 nan 8.150 nan 0.000 0.446 346 K N -1.563 118.850 120.400 0.021 0.000 2.137 346 K HA 0.023 4.343 4.320 0.000 0.000 0.202 346 K C 1.090 177.690 176.600 0.000 0.000 1.052 346 K CA 1.352 57.645 56.287 0.011 0.000 0.961 346 K CB 0.109 32.607 32.500 -0.003 0.000 0.741 346 K HN 0.579 nan 8.250 nan 0.000 0.452 347 E N -1.384 118.804 120.200 -0.019 0.000 2.655 347 E HA 0.062 4.412 4.350 0.000 0.000 0.212 347 E C 1.011 177.587 176.600 -0.040 0.000 0.927 347 E CA -0.015 56.370 56.400 -0.025 0.000 1.406 347 E CB 0.795 30.477 29.700 -0.030 0.000 1.385 347 E HN -0.067 nan 8.360 nan 0.000 0.748 348 K N 0.650 121.011 120.400 -0.066 0.000 2.335 348 K HA 0.094 4.414 4.320 0.000 0.000 0.195 348 K C 0.292 176.851 176.600 -0.069 0.000 1.058 348 K CA 0.684 56.917 56.287 -0.091 0.000 0.988 348 K CB 0.596 33.007 32.500 -0.149 0.000 0.880 348 K HN -0.070 nan 8.250 nan 0.000 0.513 349 D N 0.408 120.799 120.400 -0.015 0.000 3.078 349 D HA 0.012 4.652 4.640 0.000 0.000 0.363 349 D C 0.798 177.202 176.300 0.172 0.000 1.391 349 D CA 0.146 54.203 54.000 0.095 0.000 0.754 349 D CB 0.256 41.184 40.800 0.213 0.000 1.238 349 D HN 0.056 nan 8.370 nan 0.000 0.500 350 T N -1.568 113.043 114.554 0.095 0.000 2.721 350 T HA -0.259 4.091 4.350 0.000 0.000 0.268 350 T C 2.035 176.799 174.700 0.107 0.000 1.038 350 T CA 0.866 63.024 62.100 0.097 0.000 1.145 350 T CB -0.359 68.539 68.868 0.050 0.000 0.858 350 T HN 0.421 nan 8.240 nan 0.000 0.459 351 I N 0.225 120.851 120.570 0.093 0.000 2.567 351 I HA -0.022 4.148 4.170 0.000 0.000 0.257 351 I C 2.287 178.450 176.117 0.077 0.000 1.184 351 I CA 1.036 62.378 61.300 0.069 0.000 1.451 351 I CB -0.029 38.001 38.000 0.050 0.000 1.089 351 I HN 0.144 nan 8.210 nan 0.000 0.441 352 R N 0.378 120.964 120.500 0.143 0.000 2.546 352 R HA 0.048 4.388 4.340 0.000 0.000 0.320 352 R C 1.920 178.350 176.300 0.217 0.000 1.021 352 R CA -0.127 56.041 56.100 0.113 0.000 1.088 352 R CB 0.198 30.516 30.300 0.031 0.000 1.278 352 R HN 0.327 nan 8.270 nan 0.000 0.557 353 K N 1.213 121.748 120.400 0.225 0.000 2.077 353 K HA -0.254 4.066 4.320 0.000 0.000 0.213 353 K C 0.822 177.533 176.600 0.184 0.000 1.051 353 K CA 1.904 58.325 56.287 0.224 0.000 0.929 353 K CB -0.050 32.531 32.500 0.136 0.000 0.715 353 K HN 0.221 nan 8.250 nan 0.000 0.451 354 E N -0.503 119.771 120.200 0.124 0.000 2.204 354 E HA -0.182 4.168 4.350 0.000 0.000 0.194 354 E C 1.924 178.597 176.600 0.123 0.000 0.989 354 E CA 1.059 57.519 56.400 0.100 0.000 0.824 354 E CB -0.226 29.506 29.700 0.055 0.000 0.756 354 E HN 0.454 nan 8.360 nan 0.000 0.477 355 Y N -0.175 120.101 120.300 -0.039 0.000 2.153 355 Y HA -0.204 4.346 4.550 0.000 0.000 0.289 355 Y C 1.605 177.500 175.900 -0.010 0.000 1.127 355 Y CA 1.480 59.513 58.100 -0.111 0.000 1.131 355 Y CB -0.559 37.680 38.460 -0.368 0.000 0.995 355 Y HN 0.037 nan 8.280 nan 0.000 0.505 356 W N 0.695 121.984 121.300 -0.018 0.000 2.338 356 W HA -0.156 4.504 4.660 0.000 0.000 0.304 356 W C 2.580 179.029 176.519 -0.115 0.000 1.212 356 W CA 1.308 58.571 57.345 -0.135 0.000 1.264 356 W CB -0.256 29.204 29.460 0.001 0.000 1.142 356 W HN -0.093 nan 8.180 nan 0.000 0.512 357 R N -0.821 119.792 120.500 0.189 0.000 2.096 357 R HA -0.209 4.131 4.340 0.000 0.000 0.235 357 R C 2.103 178.445 176.300 0.070 0.000 1.127 357 R CA 1.747 57.914 56.100 0.111 0.000 0.968 357 R CB -0.902 29.461 30.300 0.104 0.000 0.861 357 R HN 0.315 nan 8.270 nan 0.000 0.440 358 Y N 1.122 121.374 120.300 -0.079 0.000 2.224 358 Y HA -0.182 4.368 4.550 0.000 0.000 0.289 358 Y C 1.857 177.668 175.900 -0.148 0.000 1.146 358 Y CA 1.202 59.236 58.100 -0.110 0.000 1.182 358 Y CB -0.058 38.323 38.460 -0.132 0.000 0.983 358 Y HN -0.107 nan 8.280 nan 0.000 0.524 359 I N 0.696 121.026 120.570 -0.400 0.000 2.252 359 I HA -0.177 3.993 4.170 0.000 0.000 0.245 359 I C 2.686 178.671 176.117 -0.220 0.000 1.102 359 I CA 1.489 62.526 61.300 -0.440 0.000 1.385 359 I CB -1.954 35.877 38.000 -0.281 0.000 1.064 359 I HN 0.436 nan 8.210 nan 0.000 0.414 360 G N 0.882 109.630 108.800 -0.087 0.000 2.459 360 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 360 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 360 G C 1.868 176.726 174.900 -0.071 0.000 1.183 360 G CA 0.503 45.576 45.100 -0.045 0.000 0.776 360 G HN 0.307 nan 8.290 nan 0.000 0.552 361 R N 0.312 120.763 120.500 -0.081 0.000 2.127 361 R HA -0.059 4.281 4.340 0.000 0.000 0.238 361 R C 2.980 179.217 176.300 -0.105 0.000 1.134 361 R CA 1.422 57.480 56.100 -0.070 0.000 0.975 361 R CB -0.286 29.989 30.300 -0.041 0.000 0.865 361 R HN 0.347 nan 8.270 nan 0.000 0.447 362 S N 1.034 116.610 115.700 -0.207 0.000 2.368 362 S HA -0.045 4.425 4.470 0.000 0.000 0.224 362 S C 1.967 176.523 174.600 -0.072 0.000 1.029 362 S CA 0.866 58.944 58.200 -0.203 0.000 0.988 362 S CB -0.098 62.868 63.200 -0.390 0.000 0.838 362 S HN 0.213 nan 8.310 nan 0.000 0.462 363 L N 1.203 122.397 121.223 -0.049 0.000 2.056 363 L HA -0.125 4.215 4.340 0.000 0.000 0.207 363 L C 2.942 179.871 176.870 0.098 0.000 1.078 363 L CA 1.020 55.888 54.840 0.047 0.000 0.749 363 L CB -0.529 41.515 42.059 -0.026 0.000 0.901 363 L HN 0.260 nan 8.230 nan 0.000 0.433 364 Q N 0.372 120.185 119.800 0.022 0.000 2.002 364 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 364 Q C 2.376 178.393 176.000 0.027 0.000 0.988 364 Q CA 2.282 58.098 55.803 0.021 0.000 0.843 364 Q CB -0.448 28.287 28.738 -0.005 0.000 0.908 364 Q HN 0.573 nan 8.270 nan 0.000 0.420 365 S N -0.759 114.942 115.700 0.002 0.000 2.660 365 S HA -0.017 4.453 4.470 0.000 0.000 0.228 365 S C 1.542 176.124 174.600 -0.030 0.000 0.966 365 S CA 0.954 59.146 58.200 -0.013 0.000 0.940 365 S CB 0.244 63.431 63.200 -0.022 0.000 0.773 365 S HN 0.113 nan 8.310 nan 0.000 0.535 366 K N 0.349 120.743 120.400 -0.010 0.000 2.399 366 K HA 0.236 4.556 4.320 0.000 0.000 0.196 366 K C -0.715 175.659 176.600 -0.377 0.000 1.103 366 K CA 0.106 56.305 56.287 -0.148 0.000 0.986 366 K CB -0.093 32.350 32.500 -0.095 0.000 0.952 366 K HN 0.766 nan 8.250 nan 0.000 0.541 367 H N -0.416 118.639 119.070 -0.025 0.000 2.488 367 H HA 0.593 5.149 4.556 0.000 0.000 0.237 367 H C -0.899 174.416 175.328 -0.022 0.000 1.395 367 H CA -0.332 55.703 56.048 -0.021 0.000 1.491 367 H CB 1.142 30.893 29.762 -0.019 0.000 1.567 367 H HN 0.061 nan 8.280 nan 0.000 0.508 368 S N 0.000 115.726 115.700 0.043 0.000 2.498 368 S HA 0.000 4.470 4.470 0.000 0.000 0.327 368 S CA 0.000 58.214 58.200 0.024 0.000 1.107 368 S CB 0.000 63.209 63.200 0.015 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517